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NCID-ZINC01625588

 MMsINC code: MMs02272275
Type: Neutral
Formula: C10H9IN2O4
SMILES:   IC1=CN(C2OC(C)C(=O)C=C2)C(=O)NC1=O
InChI:   InChI=1/C10H9IN2O4/c1-5-7(14)2-3-8(17-5)13-4-6(11)9(15)12-10(13)16/h2-5,8H,1H3,(H,12,15,16)/t5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=28.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.096 g/mol  logS: -3.51747  SlogP: 0.7936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285959  Sterimol/B1: 2.63612  Sterimol/B2: 3.159  Sterimol/B3: 5.82086
  Sterimol/B4: 6.20883  Sterimol/L: 11.2265 
 
 Surface and Volume Properties
  Accessible surface: 434.982  Positive charged surface: 189.158  Negative charged surface: 245.824  Volume: 220.75
  Hydrophobic surface: 234.719  Hydrophilic surface: 200.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.