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IBS-ZINC02441050

 MMsINC code: MMs01865471
Type: Neutral
Formula: C16H13N5O
SMILES:   O=C(Nc1cc(ccc1)CCC#N)c1c2n(nc1)C=CC=N2
InChI:   InChI=1/C16H13N5O/c17-7-2-5-12-4-1-6-13(10-12)20-16(22)14-11-19-21-9-3-8-18-15(14)21/h1,3-4,6,8-11H,2,5H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=81.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -2.86875  SlogP: 2.77815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047525  Sterimol/B1: 2.43495  Sterimol/B2: 2.56363  Sterimol/B3: 4.14466
  Sterimol/B4: 6.45124  Sterimol/L: 17.978 
 
 Surface and Volume Properties
  Accessible surface: 543.607  Positive charged surface: 322.134  Negative charged surface: 221.473  Volume: 276.375
  Hydrophobic surface: 366.712  Hydrophilic surface: 176.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.