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ASINEX-ZINC03062016

 MMsINC code: MMs00284951
Type: Tautomer
Formula: C13H17N3O4
SMILES:   Oc1ccccc1\C=N\N/C(/O)=C/C(=O)NCCOC
InChI:   InChI=1/C13H17N3O4/c1-20-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17/h2-5,8-9,16-17,19H,6-7H2,1H3,(H,14,18)/b13-8-,15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.37217  SlogP: 0.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161318  Sterimol/B1: 2.28566  Sterimol/B2: 2.40952  Sterimol/B3: 3.47813
  Sterimol/B4: 8.7257  Sterimol/L: 16.283 
 
 Surface and Volume Properties
  Accessible surface: 551.074  Positive charged surface: 404.184  Negative charged surface: 146.889  Volume: 264.25
  Hydrophobic surface: 385.543  Hydrophilic surface: 165.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00284950
ASINEX-ZINC03062016