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PUBCHEM-ZINC06557291

 MMsINC code: MMs03795153
Type: Neutral
Formula: C6H4ClN3
SMILES:   Clc1nc2nc[nH]c2cc1
InChI:   InChI=1/C6H4ClN3/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.572 g/mol  logS: -2.82905  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.69624e-07  Sterimol/B1: 2.09762  Sterimol/B2: 2.10311  Sterimol/B3: 2.56119
  Sterimol/B4: 4.80134  Sterimol/L: 10.5915 
 
 Surface and Volume Properties
  Accessible surface: 305.533  Positive charged surface: 151.67  Negative charged surface: 153.864  Volume: 127.5
  Hydrophobic surface: 220.152  Hydrophilic surface: 85.381
 
 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.