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ASINEX-ZINC00282954

 MMsINC code: MMs00107781
Type: Neutral
Formula: C9H12N6
SMILES:   n1c(nc(nc1N)-n1nc(cc1C)C)C
InChI:   InChI=1/C9H12N6/c1-5-4-6(2)15(14-5)9-12-7(3)11-8(10)13-9/h4H,1-3H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=2.70735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.237 g/mol  logS: -2.14754  SlogP: 0.56476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206228  Sterimol/B1: 2.51273  Sterimol/B2: 2.51325  Sterimol/B3: 3.22879
  Sterimol/B4: 6.21035  Sterimol/L: 12.1264 
 
 Surface and Volume Properties
  Accessible surface: 427.24  Positive charged surface: 288.373  Negative charged surface: 138.867  Volume: 196.875
  Hydrophobic surface: 281.322  Hydrophilic surface: 145.918
 
 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.