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ASINEX-ZINC03093596

 MMsINC code: MMs00285755
Type: Neutral
Formula: C19H19N3O4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\N/C(/O)=C/C(=O)NCc1ccccc1)C
InChI:   InChI=1/C19H19N3O4/c1-26-19(25)16-9-7-15(8-10-16)13-21-22-18(24)11-17(23)20-12-14-5-3-2-4-6-14/h2-11,13,22,24H,12H2,1H3,(H,20,23)/b18-11-,21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.74111  SlogP: 2.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280302  Sterimol/B1: 2.43917  Sterimol/B2: 3.51315  Sterimol/B3: 3.78663
  Sterimol/B4: 10.3216  Sterimol/L: 16.7183 
 
 Surface and Volume Properties
  Accessible surface: 666.244  Positive charged surface: 421.565  Negative charged surface: 244.679  Volume: 337.5
  Hydrophobic surface: 493.914  Hydrophilic surface: 172.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00285758
ASINEX-ZINC03093596


MMs00285756
ASINEX-ZINC03093596


MMs00285757
ASINEX-ZINC03093596


MMs00285759
ASINEX-ZINC03093596