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CHEMBLOCK-ZINC00158948

MMsINC code: MMs00501947

Type: Neutral
Formula: C5H7ClN2
SMILES:   ClCc1nccn1C
InChI:   InChI=1/C5H7ClN2/c1-8-3-2-7-5(8)4-6/h2-3H,4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.578 g/mol  logS: -0.45377  SlogP: 1.7845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119225  Sterimol/B1: 2.15806  Sterimol/B2: 2.18672  Sterimol/B3: 3.55644
  Sterimol/B4: 5.32972  Sterimol/L: 8.69675 
 
 Surface and Volume Properties
  Accessible surface: 298.875  Positive charged surface: 193.539  Negative charged surface: 105.335  Volume: 120.875
  Hydrophobic surface: 183.63  Hydrophilic surface: 115.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00501948
CHEMBLOCK-ZINC00158948