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PUBCHEM-ZINC03676669

 MMsINC code: MMs03038920
Type: Neutral
Formula: C15H12IN3
SMILES:   Ic1c([nH]nc1N)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C15H12IN3/c16-13-14(18-19-15(13)17)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H3,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.186 g/mol  logS: -5.96344  SlogP: 3.51524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680514  Sterimol/B1: 2.50346  Sterimol/B2: 2.9128  Sterimol/B3: 5.12669
  Sterimol/B4: 7.35982  Sterimol/L: 13.5784 
 
 Surface and Volume Properties
  Accessible surface: 475.116  Positive charged surface: 260.938  Negative charged surface: 206.951  Volume: 262.5
  Hydrophobic surface: 347.34  Hydrophilic surface: 127.776
 
 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.