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ENAMINE-ZINC00520633

 MMsINC code: MMs01232467
Type: Neutral
Formula: C13H11N3O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C13H11N3O2/c17-12-5-3-10(4-6-12)8-15-16-13(18)11-2-1-7-14-9-11/h1-9,17H,(H,16,18)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -1.91806  SlogP: 1.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012458  Sterimol/B1: 2.12107  Sterimol/B2: 2.22296  Sterimol/B3: 3.11207
  Sterimol/B4: 4.65505  Sterimol/L: 16.9374 
 
 Surface and Volume Properties
  Accessible surface: 472.794  Positive charged surface: 295.766  Negative charged surface: 177.028  Volume: 227.75
  Hydrophobic surface: 331.503  Hydrophilic surface: 141.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01232468
ENAMINE-ZINC00520633