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CHEMBRIDGE-ZINC04682052

 MMsINC code: MMs00776484
Type: Neutral
Formula: C15H13IN2O2
SMILES:   Ic1ccc(cc1)C(O\N=C(\N)/c1ccc(cc1)C)=O
InChI:   InChI=1/C15H13IN2O2/c1-10-2-4-11(5-3-10)14(17)18-20-15(19)12-6-8-13(16)9-7-12/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.185 g/mol  logS: -5.39367  SlogP: 3.07692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00239641  Sterimol/B1: 2.36138  Sterimol/B2: 2.51215  Sterimol/B3: 3.30899
  Sterimol/B4: 4.84257  Sterimol/L: 19.182 
 
 Surface and Volume Properties
  Accessible surface: 550.086  Positive charged surface: 247.404  Negative charged surface: 302.682  Volume: 283.125
  Hydrophobic surface: 448.066  Hydrophilic surface: 102.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.