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ENAMINE-ZINC03324624

 MMsINC code: MMs01372317
Type: Neutral
Formula: C14H14N4O
SMILES:   O=C(Nc1n(nc(c1)C)-c1ccc(cc1)C)CC#N
InChI:   InChI=1/C14H14N4O/c1-10-3-5-12(6-4-10)18-13(9-11(2)17-18)16-14(19)7-8-15/h3-6,9H,7H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=80.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -3.09874  SlogP: 2.34132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036445  Sterimol/B1: 2.69614  Sterimol/B2: 2.75494  Sterimol/B3: 5.27267
  Sterimol/B4: 6.73407  Sterimol/L: 14.1507 
 
 Surface and Volume Properties
  Accessible surface: 509.643  Positive charged surface: 288.192  Negative charged surface: 221.451  Volume: 249.625
  Hydrophobic surface: 384.572  Hydrophilic surface: 125.071
 
 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.