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PUBCHEM-ZINC06147388

 MMsINC code: MMs03563688
Type: Neutral
Formula: C14H12N4O
SMILES:   Oc1nc(nc2c1cccc2)C(C#N)C1=NCCC1
InChI:   InChI=1/C14H12N4O/c15-8-10(11-6-3-7-16-11)13-17-12-5-2-1-4-9(12)14(19)18-13/h1-2,4-5,10H,3,6-7H2,(H,17,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -2.86116  SlogP: 2.17738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122143  Sterimol/B1: 3.3635  Sterimol/B2: 4.15949  Sterimol/B3: 4.42805
  Sterimol/B4: 5.91536  Sterimol/L: 13.9303 
 
 Surface and Volume Properties
  Accessible surface: 477.938  Positive charged surface: 295.362  Negative charged surface: 177.04  Volume: 238.375
  Hydrophobic surface: 322.596  Hydrophilic surface: 155.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.