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OAKWOOD-ZINC02381628

 MMsINC code: MMs02543495
Type: Tautomer
Formula: C7H5ClN4
SMILES:   Clc1ncnc(-n2ccnc2)c1
InChI:   InChI=1/C7H5ClN4/c8-6-3-7(11-4-10-6)12-2-1-9-5-12/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.598 g/mol  logS: -1.96664  SlogP: 1.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.20164e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 3.86229
  Sterimol/B4: 4.23273  Sterimol/L: 11.4446 
 
 Surface and Volume Properties
  Accessible surface: 346.838  Positive charged surface: 194.202  Negative charged surface: 152.636  Volume: 155.25
  Hydrophobic surface: 229.388  Hydrophilic surface: 117.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02543494
OAKWOOD-ZINC02381628