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ASINEX-ZINC00051937

 MMsINC code: MMs00065376
Type: Neutral
Formula: C11H10N8
SMILES:   [nH]1nc(-c2ccccc2)c(c1)\C=N\n1nnnc1N
InChI:   InChI=1/C11H10N8/c12-11-16-17-18-19(11)14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H2,12,16,18)/b14-7+

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Potential Energy
Epot(MMFF94)=73.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.257 g/mol  logS: -2.39045  SlogP: 0.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679286  Sterimol/B1: 2.51018  Sterimol/B2: 2.89368  Sterimol/B3: 2.98079
  Sterimol/B4: 8.42973  Sterimol/L: 12.0068 
 
 Surface and Volume Properties
  Accessible surface: 444.233  Positive charged surface: 231.506  Negative charged surface: 178.604  Volume: 228.125
  Hydrophobic surface: 231.939  Hydrophilic surface: 212.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.