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KEYORGANICS-ZINC01401994

MMsINC code: MMs02107113

Type: Neutral
Formula: C12H11N3O2
SMILES:   O(c1ccc(NC(=O)C)cc1)c1ncccn1
InChI:   InChI=1/C12H11N3O2/c1-9(16)15-10-3-5-11(6-4-10)17-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.88164  SlogP: 2.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565802  Sterimol/B1: 2.78696  Sterimol/B2: 3.01073  Sterimol/B3: 3.36219
  Sterimol/B4: 4.85456  Sterimol/L: 15.3144 
 
 Surface and Volume Properties
  Accessible surface: 450.082  Positive charged surface: 298.467  Negative charged surface: 151.615  Volume: 214.625
  Hydrophobic surface: 368.883  Hydrophilic surface: 81.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.