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CHEMBRIDGE-ZINC02266993

 MMsINC code: MMs00705611
Type: Neutral
Formula: C11H12Cl2N2O
SMILES:   Clc1cc2n(CCCO)c(nc2cc1Cl)C
InChI:   InChI=1/C11H12Cl2N2O/c1-7-14-10-5-8(12)9(13)6-11(10)15(7)3-2-4-16/h5-6,16H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.136 g/mol  logS: -3.15869  SlogP: 3.30032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065496  Sterimol/B1: 2.4455  Sterimol/B2: 2.84375  Sterimol/B3: 3.05045
  Sterimol/B4: 8.35542  Sterimol/L: 13.7654 
 
 Surface and Volume Properties
  Accessible surface: 457.776  Positive charged surface: 232.064  Negative charged surface: 225.712  Volume: 224.875
  Hydrophobic surface: 377.13  Hydrophilic surface: 80.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.