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PUBCHEM-ZINC00336445

 MMsINC code: MMs02657894
Type: Neutral
Formula: C5H2ClN3
SMILES:   Clc1cnc(nc1)C#N
InChI:   InChI=1/C5H2ClN3/c6-4-2-8-5(1-7)9-3-4/h2-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.545 g/mol  logS: -1.20478  SlogP: 1.00168  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.32603e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.43108
  Sterimol/B4: 4.81885  Sterimol/L: 10.9703 
 
 Surface and Volume Properties
  Accessible surface: 289.815  Positive charged surface: 144.636  Negative charged surface: 145.18  Volume: 117
  Hydrophobic surface: 165.006  Hydrophilic surface: 124.809
 
 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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Ions/Tautomers related molecules: no related molecules available.