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PUBCHEM-ZINC05355415

 MMsINC code: MMs03246802
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)N\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C19H18N4O5/c1-27-17(24)15-7-3-13(4-8-15)11-20-22-19(26)23-21-12-14-5-9-16(10-6-14)18(25)28-2/h3-12H,1-2H3,(H2,22,23,26)/b20-11+,21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -4.38207  SlogP: 1.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644341  Sterimol/B1: 2.48185  Sterimol/B2: 2.48237  Sterimol/B3: 3.12238
  Sterimol/B4: 9.38872  Sterimol/L: 22.4085 
 
 Surface and Volume Properties
  Accessible surface: 700.351  Positive charged surface: 468.248  Negative charged surface: 232.102  Volume: 354.25
  Hydrophobic surface: 483.501  Hydrophilic surface: 216.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.