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CHEMBRIDGE-ZINC04657613

 MMsINC code: MMs00774952
Type: Neutral
Formula: C8H6Cl2N5-
SMILES:   Clc1cc(ccc1Cl)CNc1nnn[n-]1
InChI:   InChI=1/C8H6Cl2N5/c9-6-2-1-5(3-7(6)10)4-11-8-12-14-15-13-8/h1-3H,4H2,(H-,11,12,13,14,15)/q-1

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Potential Energy
Epot(MMFF94)=-0.638443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.077 g/mol  logS: -2.99453  SlogP: 2.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679211  Sterimol/B1: 2.5964  Sterimol/B2: 2.72811  Sterimol/B3: 3.7991
  Sterimol/B4: 5.78548  Sterimol/L: 14.1506 
 
 Surface and Volume Properties
  Accessible surface: 422.002  Positive charged surface: 131.297  Negative charged surface: 290.704  Volume: 193.5
  Hydrophobic surface: 268.899  Hydrophilic surface: 153.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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


MMs00774953
CHEMBRIDGE-ZINC04657613