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NCID-ZINC01692214

 MMsINC code: MMs02324013
Type: Neutral
Formula: C6H4ClN3
SMILES:   Clc1ncnc2[nH]ccc12
InChI:   InChI=1/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.572 g/mol  logS: -2.86025  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.64849e-07  Sterimol/B1: 2.09718  Sterimol/B2: 2.09853  Sterimol/B3: 4.06904
  Sterimol/B4: 4.45065  Sterimol/L: 9.42377 
 
 Surface and Volume Properties
  Accessible surface: 303.658  Positive charged surface: 150.552  Negative charged surface: 148.093  Volume: 128.625
  Hydrophobic surface: 175.519  Hydrophilic surface: 128.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.