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PUBCHEM-ZINC06567918

 MMsINC code: MMs03801885
Type: Neutral
Formula: C12H11IN2O3
SMILES:   IC1=CN(Cc2ccccc2CO)C(=O)NC1=O
InChI:   InChI=1/C12H11IN2O3/c13-10-6-15(12(18)14-11(10)17)5-8-3-1-2-4-9(8)7-16/h1-4,6,16H,5,7H2,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.135 g/mol  logS: -3.7198  SlogP: 2.1488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13887  Sterimol/B1: 2.47176  Sterimol/B2: 3.99234  Sterimol/B3: 5.3196
  Sterimol/B4: 5.95603  Sterimol/L: 12.9876 
 
 Surface and Volume Properties
  Accessible surface: 467.479  Positive charged surface: 221.309  Negative charged surface: 246.17  Volume: 243
  Hydrophobic surface: 298.399  Hydrophilic surface: 169.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.