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MAYBRIDGE-ZINC00114999

 MMsINC code: MMs02134112
Type: Neutral
Formula: C15H16Cl2N2O2
SMILES:   Clc1cc(-n2ncc(C(OCC)=O)c2C(C)C)cc(Cl)c1
InChI:   InChI=1/C15H16Cl2N2O2/c1-4-21-15(20)13-8-18-19(14(13)9(2)3)12-6-10(16)5-11(17)7-12/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.211 g/mol  logS: -4.43324  SlogP: 4.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657334  Sterimol/B1: 3.16434  Sterimol/B2: 3.77791  Sterimol/B3: 4.18556
  Sterimol/B4: 5.78217  Sterimol/L: 16.1602 
 
 Surface and Volume Properties
  Accessible surface: 554.706  Positive charged surface: 284.899  Negative charged surface: 269.808  Volume: 293.125
  Hydrophobic surface: 462.244  Hydrophilic surface: 92.462
 
 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.