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NCID-ZINC06041244

 MMsINC code: MMs02519449
Type: Neutral
Formula: C16H10IN3O2
SMILES:   Ic1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)/C/2=N\O)cc1
InChI:   InChI=1/C16H10IN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.179 g/mol  logS: -5.14162  SlogP: 3.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380342  Sterimol/B1: 3.3  Sterimol/B2: 3.64189  Sterimol/B3: 4.96604
  Sterimol/B4: 6.13405  Sterimol/L: 14.6191 
 
 Surface and Volume Properties
  Accessible surface: 516.903  Positive charged surface: 252.918  Negative charged surface: 263.985  Volume: 282
  Hydrophobic surface: 371.696  Hydrophilic surface: 145.207
 
 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.