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PUBCHEM-ZINC06025823

MMsINC code: MMs03500795

Type: Neutral
Formula: C16H14Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCc1ncccc1
InChI:   InChI=1/C16H14Cl2N4/c17-12-4-5-14(15(18)7-12)16-11(9-21-22-16)8-19-10-13-3-1-2-6-20-13/h1-7,9,19H,8,10H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.222 g/mol  logS: -4.08786  SlogP: 4.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156845  Sterimol/B1: 3.26146  Sterimol/B2: 4.74513  Sterimol/B3: 5.55187
  Sterimol/B4: 6.79129  Sterimol/L: 12.6551 
 
 Surface and Volume Properties
  Accessible surface: 560.366  Positive charged surface: 315.608  Negative charged surface: 244.759  Volume: 297.625
  Hydrophobic surface: 473.59  Hydrophilic surface: 86.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03500796
PUBCHEM-ZINC06025823