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PUBCHEM-ZINC03676770

 MMsINC code: MMs03038953
Type: Neutral
Formula: C16H14IN3
SMILES:   Ic1c([nH]nc1N)-c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C16H14IN3/c17-14-15(19-20-16(14)18)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.213 g/mol  logS: -5.35614  SlogP: 3.85427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890627  Sterimol/B1: 2.26542  Sterimol/B2: 3.4013  Sterimol/B3: 5.08223
  Sterimol/B4: 5.46814  Sterimol/L: 15.8029 
 
 Surface and Volume Properties
  Accessible surface: 529.295  Positive charged surface: 273.543  Negative charged surface: 255.752  Volume: 285.75
  Hydrophobic surface: 396.486  Hydrophilic surface: 132.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.