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PUBCHEM-ZINC00369242

 MMsINC code: MMs02665112
Type: Neutral
Formula: C11H9IN4O
SMILES:   Ic1ccccc1\C=N\NC(=O)c1[nH]ncc1
InChI:   InChI=1/C11H9IN4O/c12-9-4-2-1-3-8(9)7-14-16-11(17)10-5-6-13-15-10/h1-7H,(H,13,15)(H,16,17)/b14-7+

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Potential Energy
Epot(MMFF94)=87.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.124 g/mol  logS: -3.11863  SlogP: 1.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.9137e-07  Sterimol/B1: 2.35466  Sterimol/B2: 2.36134  Sterimol/B3: 2.96472
  Sterimol/B4: 5.6563  Sterimol/L: 15.9908 
 
 Surface and Volume Properties
  Accessible surface: 462.646  Positive charged surface: 244.807  Negative charged surface: 217.839  Volume: 231.625
  Hydrophobic surface: 338.806  Hydrophilic surface: 123.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.