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ASINEX-ZINC03902893

 MMsINC code: MMs00293902
Type: Neutral
Formula: C16H13N5O
SMILES:   O(CC=C)c1ccccc1\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C16H13N5O/c1-2-7-22-14-6-4-3-5-11(14)8-12(9-17)15-13(10-18)16(19)21-20-15/h2-6,8H,1,7H2,(H3,19,20,21)/b12-8+

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Potential Energy
Epot(MMFF94)=98.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -3.53776  SlogP: 2.49257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282119  Sterimol/B1: 2.55402  Sterimol/B2: 2.72359  Sterimol/B3: 3.28447
  Sterimol/B4: 9.16498  Sterimol/L: 15.0314 
 
 Surface and Volume Properties
  Accessible surface: 544.559  Positive charged surface: 302.535  Negative charged surface: 242.023  Volume: 280.5
  Hydrophobic surface: 260.631  Hydrophilic surface: 283.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.