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PUBCHEM-ZINC06490799

 MMsINC code: MMs03764535
Type: Neutral
Formula: C16H15N3O
SMILES:   O(C)c1cc(ccc1)-c1c2CCCc2nc(N)c1C#N
InChI:   InChI=1/C16H15N3O/c1-20-11-5-2-4-10(8-11)15-12-6-3-7-14(12)19-16(18)13(15)9-17/h2,4-5,8H,3,6-7H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=66.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.56016  SlogP: 2.69972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103596  Sterimol/B1: 2.29442  Sterimol/B2: 4.95688  Sterimol/B3: 5.08814
  Sterimol/B4: 5.58322  Sterimol/L: 13.4663 
 
 Surface and Volume Properties
  Accessible surface: 495.25  Positive charged surface: 342.047  Negative charged surface: 152.361  Volume: 259.875
  Hydrophobic surface: 346.32  Hydrophilic surface: 148.93
 
 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.