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CHEMBLOCK-ZINC06668593

 MMsINC code: MMs00582845
Type: Neutral
Formula: C8H6ClN5
SMILES:   Clc1c2CN=C3N(NN=N3)c2ccc1
InChI:   InChI=1/C8H6ClN5/c9-6-2-1-3-7-5(6)4-10-8-11-12-13-14(7)8/h1-3H,4H2,(H,10,11,13)

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Potential Energy
Epot(MMFF94)=63.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.624 g/mol  logS: -2.76851  SlogP: 2.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170348  Sterimol/B1: 2.36374  Sterimol/B2: 2.36636  Sterimol/B3: 2.44356
  Sterimol/B4: 5.90175  Sterimol/L: 10.7583 
 
 Surface and Volume Properties
  Accessible surface: 352.786  Positive charged surface: 147.47  Negative charged surface: 205.316  Volume: 170.5
  Hydrophobic surface: 252.147  Hydrophilic surface: 100.639
 
 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.