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ENAMINE-ZINC03282836

 MMsINC code: MMs01348995
Type: Neutral
Formula: C10H10Cl2N2O
SMILES:   Clc1cc2n(CCO)c(nc2cc1)CCl
InChI:   InChI=1/C10H10Cl2N2O/c11-6-10-13-8-2-1-7(12)5-9(8)14(10)3-4-15/h1-2,5,15H,3-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.109 g/mol  logS: -2.801  SlogP: 2.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0819257  Sterimol/B1: 3.08568  Sterimol/B2: 3.20026  Sterimol/B3: 4.68859
  Sterimol/B4: 4.7545  Sterimol/L: 11.0686 
 
 Surface and Volume Properties
  Accessible surface: 424.2  Positive charged surface: 205.183  Negative charged surface: 219.018  Volume: 210.75
  Hydrophobic surface: 273.634  Hydrophilic surface: 150.566
 
 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.