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VITASM-ZINC04690005

 MMsINC code: MMs03956959
Type: Neutral
Formula: C13H11IN2O3
SMILES:   Ic1cc(ccc1O)\C=C\1/NC(=O)N(CC=C)C/1=O
InChI:   InChI=1/C13H11IN2O3/c1-2-5-16-12(18)10(15-13(16)19)7-8-3-4-11(17)9(14)6-8/h2-4,6-7,17H,1,5H2,(H,15,19)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.146 g/mol  logS: -3.49956  SlogP: 2.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468767  Sterimol/B1: 2.85585  Sterimol/B2: 3.64887  Sterimol/B3: 4.24103
  Sterimol/B4: 6.10719  Sterimol/L: 13.8928 
 
 Surface and Volume Properties
  Accessible surface: 498.484  Positive charged surface: 246.667  Negative charged surface: 251.818  Volume: 258.75
  Hydrophobic surface: 308.691  Hydrophilic surface: 189.793
 
 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.