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PUBCHEM-ZINC06295683

 MMsINC code: MMs03664218
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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Potential Energy
Epot(MMFF94)=44.1923 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: 0.0369283  Sterimol/B1: 2.43725  Sterimol/B2: 3.7217  Sterimol/B3: 4.73909
  Sterimol/B4: 5.20831  Sterimol/L: 15.0153 
 
 Surface and Volume Properties
  Accessible surface: 501.387  Positive charged surface: 231.783  Negative charged surface: 269.604  Volume: 257.5
  Hydrophobic surface: 309.906  Hydrophilic surface: 191.481
 
 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.