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PUBCHEM-ZINC06187911

 MMsINC code: MMs03589125
Type: Neutral
Formula: C16H12Cl2N4
SMILES:   Clc1cc(N=Nc2cn[nH]c2-c2ccc(cc2)C)cc(Cl)c1
InChI:   InChI=1/C16H12Cl2N4/c1-10-2-4-11(5-3-10)16-15(9-19-22-16)21-20-14-7-12(17)6-13(18)8-14/h2-9H,1H3,(H,19,22)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.206 g/mol  logS: -6.0514  SlogP: 6.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311665  Sterimol/B1: 2.88567  Sterimol/B2: 3.02385  Sterimol/B3: 3.36151
  Sterimol/B4: 8.71864  Sterimol/L: 15.9436 
 
 Surface and Volume Properties
  Accessible surface: 563.162  Positive charged surface: 257.08  Negative charged surface: 306.082  Volume: 294.5
  Hydrophobic surface: 502.171  Hydrophilic surface: 60.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.