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KEYORGANICS-ZINC01385694

 MMsINC code: MMs02096118
Type: Neutral
Formula: C12H11Cl2N3O2
SMILES:   Clc1cc(-n2nc(nc2C)C(OCC)=O)cc(Cl)c1
InChI:   InChI=1/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-8(13)4-9(14)6-10/h4-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8502 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: 0.0309406  Sterimol/B1: 3.04402  Sterimol/B2: 3.50964  Sterimol/B3: 4.29793
  Sterimol/B4: 5.5624  Sterimol/L: 16.1291 
 
 Surface and Volume Properties
  Accessible surface: 523.831  Positive charged surface: 239.543  Negative charged surface: 284.288  Volume: 252.75
  Hydrophobic surface: 413.841  Hydrophilic surface: 109.99
 
 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.