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CHEMBLOCK-ZINC00521994

 MMsINC code: MMs00505022
Type: Neutral
Formula: C12H7N5O
SMILES:   O=C(n1nc(C#N)c(C#N)c1N)c1ccccc1
InChI:   InChI=1/C12H7N5O/c13-6-9-10(7-14)16-17(11(9)15)12(18)8-4-2-1-3-5-8/h1-5H,15H2

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Potential Energy
Epot(MMFF94)=101.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.222 g/mol  logS: -2.75706  SlogP: 0.897168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000834317  Sterimol/B1: 2.13317  Sterimol/B2: 2.24079  Sterimol/B3: 4.90297
  Sterimol/B4: 5.09804  Sterimol/L: 14.0332 
 
 Surface and Volume Properties
  Accessible surface: 444.824  Positive charged surface: 211.622  Negative charged surface: 233.201  Volume: 214.75
  Hydrophobic surface: 197.97  Hydrophilic surface: 246.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.