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PUBCHEM-ZINC02136725

 MMsINC code: MMs02875603
Type: Neutral
Formula: C14H10INO2
SMILES:   Ic1cc(ccc1)-c1ccc(cc1)CON=C=O
InChI:   InChI=1/C14H10INO2/c15-14-3-1-2-13(8-14)12-6-4-11(5-7-12)9-18-16-10-17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.143 g/mol  logS: -4.80991  SlogP: 3.992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412441  Sterimol/B1: 2.42695  Sterimol/B2: 3.1697  Sterimol/B3: 3.86231
  Sterimol/B4: 6.5508  Sterimol/L: 16.3908 
 
 Surface and Volume Properties
  Accessible surface: 510.206  Positive charged surface: 211.686  Negative charged surface: 287.449  Volume: 253.375
  Hydrophobic surface: 383.367  Hydrophilic surface: 126.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.