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CHEMBLOCK-ZINC00062401

 MMsINC code: MMs00492513
Type: Neutral
Formula: C8H7ClN4
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)N
InChI:   InChI=1/C8H7ClN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=31.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.625 g/mol  logS: -3.72595  SlogP: 1.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.07097e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09954  Sterimol/B3: 2.4841
  Sterimol/B4: 5.04765  Sterimol/L: 13.4454 
 
 Surface and Volume Properties
  Accessible surface: 375.008  Positive charged surface: 200.073  Negative charged surface: 174.935  Volume: 167.875
  Hydrophobic surface: 215.447  Hydrophilic surface: 159.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.