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NCID-ZINC04995395

 MMsINC code: MMs02426096
Type: Neutral
Formula: C14H13N3O
SMILES:   ON\C(=N/N=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C14H13N3O/c18-17-14(13-9-5-2-6-10-13)16-15-11-12-7-3-1-4-8-12/h1-11,18H,(H,16,17)/b15-11+

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Potential Energy
Epot(MMFF94)=100.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.5423  SlogP: 2.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96056e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.10285  Sterimol/B3: 4.25844
  Sterimol/B4: 4.42856  Sterimol/L: 16.3223 
 
 Surface and Volume Properties
  Accessible surface: 483.426  Positive charged surface: 276.096  Negative charged surface: 207.33  Volume: 238.875
  Hydrophobic surface: 385.625  Hydrophilic surface: 97.801
 
 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.