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KEYORGANICS-ZINC00332242

 MMsINC code: MMs02093442
Type: Neutral
Formula: C7H6ClN3
SMILES:   Clc1c2c([nH]nc2N)ccc1
InChI:   InChI=1/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)

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Potential Energy
Epot(MMFF94)=19.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.599 g/mol  logS: -2.43403  SlogP: 1.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.54295e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09821  Sterimol/B3: 4.58892
  Sterimol/B4: 4.63233  Sterimol/L: 10.0432 
 
 Surface and Volume Properties
  Accessible surface: 322.095  Positive charged surface: 158.465  Negative charged surface: 157.819  Volume: 143.25
  Hydrophobic surface: 194.949  Hydrophilic surface: 127.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.