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PUBCHEM-ZINC00505457

 MMsINC code: MMs02694886
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccc(cc1)-c1nc([nH]n1)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-2-4-11(5-3-10)14-16-15(18-17-14)12-6-8-13(19)9-7-12/h2-9,19H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=58.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -5.46667  SlogP: 3.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00385173  Sterimol/B1: 2.2284  Sterimol/B2: 2.51398  Sterimol/B3: 3.2364
  Sterimol/B4: 5.12048  Sterimol/L: 16.7937 
 
 Surface and Volume Properties
  Accessible surface: 495.98  Positive charged surface: 285.995  Negative charged surface: 209.985  Volume: 243.75
  Hydrophobic surface: 382.267  Hydrophilic surface: 113.713
 
 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: no related molecules available.