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CHEMBRIDGE-ZINC02493697

 MMsINC code: MMs00710991
Type: Neutral
Formula: C9H10ClN5
SMILES:   Clc1nc(N)cc(n1)-n1nc(cc1C)C
InChI:   InChI=1/C9H10ClN5/c1-5-3-6(2)15(14-5)8-4-7(11)12-9(10)13-8/h3-4H,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=24.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.667 g/mol  logS: -2.74786  SlogP: 1.51474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327758  Sterimol/B1: 2.47843  Sterimol/B2: 2.73652  Sterimol/B3: 3.19129
  Sterimol/B4: 6.70045  Sterimol/L: 12.152 
 
 Surface and Volume Properties
  Accessible surface: 426.943  Positive charged surface: 233.206  Negative charged surface: 193.737  Volume: 199.875
  Hydrophobic surface: 292.859  Hydrophilic surface: 134.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.