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PUBCHEM-ZINC05933075

MMsINC code: MMs03451017

Type: Neutral
Formula: C14H10Cl3N3
SMILES:   Clc1cc2n(Cc3cc(Cl)ccc3)c(nc2cc1Cl)N
InChI:   InChI=1/C14H10Cl3N3/c15-9-3-1-2-8(4-9)7-20-13-6-11(17)10(16)5-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.614 g/mol  logS: -5.99198  SlogP: 4.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124789  Sterimol/B1: 2.41991  Sterimol/B2: 4.48344  Sterimol/B3: 5.32976
  Sterimol/B4: 5.87362  Sterimol/L: 13.511 
 
 Surface and Volume Properties
  Accessible surface: 504.501  Positive charged surface: 193.057  Negative charged surface: 311.444  Volume: 269.125
  Hydrophobic surface: 406.862  Hydrophilic surface: 97.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.