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CHEMBRIDGE-ZINC02883693

 MMsINC code: MMs00734932
Type: Neutral
Formula: C16H13N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N)-c1ccccc1C
InChI:   InChI=1/C16H13N3O2/c1-10-6-2-3-7-11(10)15-18-16(21-19-15)13-9-5-4-8-12(13)14(17)20/h2-9H,1H3,(H2,17,20)

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Potential Energy
Epot(MMFF94)=99.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -6.76361  SlogP: 2.81092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584708  Sterimol/B1: 2.55032  Sterimol/B2: 2.93513  Sterimol/B3: 4.34605
  Sterimol/B4: 6.40875  Sterimol/L: 15.2691 
 
 Surface and Volume Properties
  Accessible surface: 506.865  Positive charged surface: 288.28  Negative charged surface: 218.585  Volume: 261.25
  Hydrophobic surface: 388.094  Hydrophilic surface: 118.771
 
 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.