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PUBCHEM-ZINC06025794

 MMsINC code: MMs03500771
Type: Neutral
Formula: C21H13N5
SMILES:   [nH]1nc(N)c(C#N)c1/C(=C\c1c2c(cc3c1cccc3)cccc2)/C#N
InChI:   InChI=1/C21H13N5/c22-11-15(20-19(12-23)21(24)26-25-20)10-18-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)18/h1-10H,(H3,24,25,26)/b15-10-

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Potential Energy
Epot(MMFF94)=97.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.37 g/mol  logS: -6.74691  SlogP: 4.23417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274812  Sterimol/B1: 4.2184  Sterimol/B2: 4.66095  Sterimol/B3: 5.76892
  Sterimol/B4: 6.08437  Sterimol/L: 13.3701 
 
 Surface and Volume Properties
  Accessible surface: 538.485  Positive charged surface: 274.533  Negative charged surface: 250.344  Volume: 320.125
  Hydrophobic surface: 309.263  Hydrophilic surface: 229.222
 
 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.