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NCID-ZINC04771786

 MMsINC code: MMs02402859
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C1NC(=NC(=C1CCC#N)c1ccccc1)N
InChI:   InChI=1/C13H12N4O/c14-8-4-7-10-11(9-5-2-1-3-6-9)16-13(15)17-12(10)18/h1-3,5-6H,4,7H2,(H3,15,16,17,18)

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Potential Energy
Epot(MMFF94)=7.94294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.83131  SlogP: 1.14598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148754  Sterimol/B1: 2.70836  Sterimol/B2: 3.36975  Sterimol/B3: 3.41128
  Sterimol/B4: 7.90544  Sterimol/L: 12.0498 
 
 Surface and Volume Properties
  Accessible surface: 452.14  Positive charged surface: 277.217  Negative charged surface: 174.922  Volume: 229.125
  Hydrophobic surface: 223.293  Hydrophilic surface: 228.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.