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NCID-ZINC01566206

 MMsINC code: MMs02227576
Type: Neutral
Formula: C12H10Cl2N6O2
SMILES:   Clc1nc(NNC(=O)C(=O)NNc2nc(Cl)ccc2)ccc1
InChI:   InChI=1/C12H10Cl2N6O2/c13-7-3-1-5-9(15-7)17-19-11(21)12(22)20-18-10-6-2-4-8(14)16-10/h1-6H,(H,15,17)(H,16,18)(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.158 g/mol  logS: -3.17532  SlogP: 1.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.83223e-08  Sterimol/B1: 2.0971  Sterimol/B2: 2.09797  Sterimol/B3: 4.42811
  Sterimol/B4: 5.96737  Sterimol/L: 18.4731 
 
 Surface and Volume Properties
  Accessible surface: 563.706  Positive charged surface: 232.819  Negative charged surface: 330.887  Volume: 275.875
  Hydrophobic surface: 372.96  Hydrophilic surface: 190.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.