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KEYORGANICS-ZINC03111127

 MMsINC code: MMs02112538
Type: Neutral
Formula: C12H11Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-n1nc(nc1C)C(OCC)=O
InChI:   InChI=1/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-4-8(13)6-9(10)14/h4-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.145 g/mol  logS: -3.70288  SlogP: 3.05922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351508  Sterimol/B1: 2.95407  Sterimol/B2: 3.41271  Sterimol/B3: 4.31484
  Sterimol/B4: 4.78454  Sterimol/L: 17.2293 
 
 Surface and Volume Properties
  Accessible surface: 515.912  Positive charged surface: 246.233  Negative charged surface: 269.679  Volume: 251.375
  Hydrophobic surface: 412.109  Hydrophilic surface: 103.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.