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ASINEX-ZINC00338326

 MMsINC code: MMs00120646
Type: Neutral
Formula: C7H6ClN3
SMILES:   Clc1cc2nc([nH]c2cc1)N
InChI:   InChI=1/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.88915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.599 g/mol  logS: -2.86149  SlogP: 1.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.66246e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 3.18535
  Sterimol/B4: 4.7203  Sterimol/L: 11.4332 
 
 Surface and Volume Properties
  Accessible surface: 334.004  Positive charged surface: 174.054  Negative charged surface: 159.95  Volume: 143.375
  Hydrophobic surface: 199.014  Hydrophilic surface: 134.99
 
 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.