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CHEMBRIDGE-ZINC01180683

 MMsINC code: MMs00682035
Type: Neutral
Formula: C15H12IN5O
SMILES:   Ic1ccccc1NC(=O)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C15H12IN5O/c16-12-8-4-5-9-13(12)17-14(22)10-21-19-15(18-20-21)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.199 g/mol  logS: -4.90308  SlogP: 2.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480501  Sterimol/B1: 3.42388  Sterimol/B2: 3.5494  Sterimol/B3: 3.86419
  Sterimol/B4: 5.97755  Sterimol/L: 17.3306 
 
 Surface and Volume Properties
  Accessible surface: 575.054  Positive charged surface: 256.978  Negative charged surface: 318.076  Volume: 294.25
  Hydrophobic surface: 481.261  Hydrophilic surface: 93.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.