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PUBCHEM-ZINC01745478

 MMsINC code: MMs02819748
Type: Neutral
Formula: C19H13N3O
SMILES:   O=C(N(c1ccccc1)c1nc(ccc1)C#N)c1ccccc1
InChI:   InChI=1/C19H13N3O/c20-14-16-10-7-13-18(21-16)22(17-11-5-2-6-12-17)19(23)15-8-3-1-4-9-15/h1-13H

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Potential Energy
Epot(MMFF94)=140.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.333 g/mol  logS: -4.62971  SlogP: 3.93178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772827  Sterimol/B1: 2.84617  Sterimol/B2: 3.69316  Sterimol/B3: 3.7027
  Sterimol/B4: 6.8118  Sterimol/L: 14.5375 
 
 Surface and Volume Properties
  Accessible surface: 513.014  Positive charged surface: 275.579  Negative charged surface: 237.435  Volume: 290.875
  Hydrophobic surface: 397.988  Hydrophilic surface: 115.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.