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PUBCHEM-ZINC05696643

 MMsINC code: MMs03351773
Type: Neutral
Formula: C14H13N3O
SMILES:   [O-][n+]1nn(c2c1cccc2)C(C)c1ccccc1
InChI:   InChI=1/C14H13N3O/c1-11(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)17(18)15-16/h2-11H,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.47907  SlogP: 2.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198582  Sterimol/B1: 2.12306  Sterimol/B2: 4.08355  Sterimol/B3: 5.12366
  Sterimol/B4: 6.02235  Sterimol/L: 13.1854 
 
 Surface and Volume Properties
  Accessible surface: 459.809  Positive charged surface: 222.507  Negative charged surface: 237.302  Volume: 234.875
  Hydrophobic surface: 382.117  Hydrophilic surface: 77.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.