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CHEMBRIDGE-ZINC04813547

 MMsINC code: MMs00790215
Type: Neutral
Formula: C16H15IN2O3
SMILES:   Ic1ccc(cc1)/C(=N/OC(=O)Cc1ccc(OC)cc1)/N
InChI:   InChI=1/C16H15IN2O3/c1-21-14-8-2-11(3-9-14)10-15(20)22-19-16(18)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.211 g/mol  logS: -5.0316  SlogP: 2.70597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379195  Sterimol/B1: 2.894  Sterimol/B2: 3.98849  Sterimol/B3: 4.59257
  Sterimol/B4: 5.85547  Sterimol/L: 19.4474 
 
 Surface and Volume Properties
  Accessible surface: 601.619  Positive charged surface: 329.123  Negative charged surface: 272.496  Volume: 307.25
  Hydrophobic surface: 489.234  Hydrophilic surface: 112.385
 
 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.