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CHEMBRIDGE-ZINC03462286

 MMsINC code: MMs00753479
Type: Neutral
Formula: C13H14Cl2N2O
SMILES:   Clc1cc(OCCCCn2ccnc2)ccc1Cl
InChI:   InChI=1/C13H14Cl2N2O/c14-12-4-3-11(9-13(12)15)18-8-2-1-6-17-7-5-16-10-17/h3-5,7,9-10H,1-2,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.174 g/mol  logS: -3.59995  SlogP: 4.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385526  Sterimol/B1: 2.55911  Sterimol/B2: 3.36578  Sterimol/B3: 3.8391
  Sterimol/B4: 6.52861  Sterimol/L: 17.2765 
 
 Surface and Volume Properties
  Accessible surface: 520.362  Positive charged surface: 299.434  Negative charged surface: 220.929  Volume: 258.875
  Hydrophobic surface: 478.012  Hydrophilic surface: 42.35
 
 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.