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NCID-ZINC04900176

 MMsINC code: MMs02414760
Type: Neutral
Formula: C12H9Cl2N3
SMILES:   Clc1ccc(NN=Nc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C12H9Cl2N3/c13-9-1-5-11(6-2-9)15-17-16-12-7-3-10(14)4-8-12/h1-8H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.131 g/mol  logS: -4.44355  SlogP: 5.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.16024e-07  Sterimol/B1: 2.09941  Sterimol/B2: 2.10154  Sterimol/B3: 2.62654
  Sterimol/B4: 5.33569  Sterimol/L: 16.6177 
 
 Surface and Volume Properties
  Accessible surface: 482.903  Positive charged surface: 179.235  Negative charged surface: 303.668  Volume: 230
  Hydrophobic surface: 458.039  Hydrophilic surface: 24.864
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.