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PUBCHEM-ZINC01002364

 MMsINC code: MMs02754086
Type: Neutral
Formula: C11H8Cl2IN3O
SMILES:   Ic1c[nH]nc1C(=O)NCc1ccc(Cl)cc1Cl
InChI:   InChI=1/C11H8Cl2IN3O/c12-7-2-1-6(8(13)3-7)4-15-11(18)10-9(14)5-16-17-10/h1-3,5H,4H2,(H,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.015 g/mol  logS: -4.34797  SlogP: 3.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831295  Sterimol/B1: 2.37015  Sterimol/B2: 4.09029  Sterimol/B3: 4.42884
  Sterimol/B4: 5.7266  Sterimol/L: 15.3226 
 
 Surface and Volume Properties
  Accessible surface: 502.662  Positive charged surface: 177.008  Negative charged surface: 325.654  Volume: 256.875
  Hydrophobic surface: 376.524  Hydrophilic surface: 126.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.