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NCID-ZINC01756188

MMsINC code: MMs02364724

Type: Tautomer
Formula: C3H3ClN2
SMILES:   Clc1[nH]cnc1
InChI:   InChI=1/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.71454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.524 g/mol  logS: -1.03465  SlogP: 1.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.17601e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09792  Sterimol/B3: 2.19834
  Sterimol/B4: 4.3981  Sterimol/L: 8.10379 
 
 Surface and Volume Properties
  Accessible surface: 241.318  Positive charged surface: 136.307  Negative charged surface: 105.011  Volume: 84.25
  Hydrophobic surface: 195.295  Hydrophilic surface: 46.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02364723
NCID-ZINC01756188