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ASINEX-ZINC00479749

 MMsINC code: MMs00136898
Type: Neutral
Formula: C14H7N5O
SMILES:   Oc1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N
InChI:   InChI=1/C14H7N5O/c15-7-9-5-13(14(20)6-10(9)8-16)19-12-4-2-1-3-11(12)17-18-19/h1-6,20H

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Potential Energy
Epot(MMFF94)=75.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.244 g/mol  logS: -3.21444  SlogP: 1.86947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537428  Sterimol/B1: 2.51593  Sterimol/B2: 3.4918  Sterimol/B3: 4.55383
  Sterimol/B4: 5.36642  Sterimol/L: 14.5562 
 
 Surface and Volume Properties
  Accessible surface: 460.303  Positive charged surface: 203.796  Negative charged surface: 256.508  Volume: 234.625
  Hydrophobic surface: 220.664  Hydrophilic surface: 239.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.