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ENAMINE-ZINC03491745

 MMsINC code: MMs01471757
Type: Neutral
Formula: C19H11IN2O3
SMILES:   Ic1ccc(cc1)C(=O)NN1C(=O)c2c3c(cccc3ccc2)C1=O
InChI:   InChI=1/C19H11IN2O3/c20-13-9-7-12(8-10-13)17(23)21-22-18(24)14-5-1-3-11-4-2-6-15(16(11)14)19(22)25/h1-10H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.212 g/mol  logS: -6.85652  SlogP: 3.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455095  Sterimol/B1: 2.53042  Sterimol/B2: 3.35381  Sterimol/B3: 3.84161
  Sterimol/B4: 7.20524  Sterimol/L: 18.3401 
 
 Surface and Volume Properties
  Accessible surface: 574.381  Positive charged surface: 227.863  Negative charged surface: 335.447  Volume: 318
  Hydrophobic surface: 471.05  Hydrophilic surface: 103.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.