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ENAMINE-ZINC03359829

 MMsINC code: MMs01395218
Type: Neutral
Formula: C15H12IN5O
SMILES:   Ic1cc(NC(=O)Cn2nc(nn2)-c2ccccc2)ccc1
InChI:   InChI=1/C15H12IN5O/c16-12-7-4-8-13(9-12)17-14(22)10-21-19-15(18-20-21)11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)

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Potential Energy
Epot(MMFF94)=73.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.199 g/mol  logS: -4.90308  SlogP: 2.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473305  Sterimol/B1: 3.41793  Sterimol/B2: 3.47306  Sterimol/B3: 3.82813
  Sterimol/B4: 5.64126  Sterimol/L: 19.1588 
 
 Surface and Volume Properties
  Accessible surface: 584.776  Positive charged surface: 262.159  Negative charged surface: 322.618  Volume: 294.75
  Hydrophobic surface: 479.396  Hydrophilic surface: 105.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.