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NCID-ZINC01641358

MMsINC code: MMs02283336

Type: Neutral
Formula: C7H6Cl2N2
SMILES:   Clc1nc(Cl)nc2c1CCC2
InChI:   InChI=1/C7H6Cl2N2/c8-6-4-2-1-3-5(4)10-7(9)11-6/h1-3H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.045 g/mol  logS: -3.24291  SlogP: 2.27204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820844  Sterimol/B1: 2.55782  Sterimol/B2: 2.90366  Sterimol/B3: 3.47456
  Sterimol/B4: 5.29556  Sterimol/L: 10.6151 
 
 Surface and Volume Properties
  Accessible surface: 345.729  Positive charged surface: 143.842  Negative charged surface: 201.887  Volume: 152.75
  Hydrophobic surface: 296.842  Hydrophilic surface: 48.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.