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CHEMBRIDGE-ZINC04579221

 MMsINC code: MMs00772089
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C(Nc1ccccc1)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C15H15N3O/c1-12(13-8-4-2-5-9-13)17-18-15(19)16-14-10-6-3-7-11-14/h2-11H,1H3,(H2,16,18,19)/b17-12+

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Potential Energy
Epot(MMFF94)=74.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.74149  SlogP: 3.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139388  Sterimol/B1: 2.146  Sterimol/B2: 2.54887  Sterimol/B3: 2.93658
  Sterimol/B4: 7.33151  Sterimol/L: 16.3499 
 
 Surface and Volume Properties
  Accessible surface: 502.356  Positive charged surface: 277.305  Negative charged surface: 225.051  Volume: 254.875
  Hydrophobic surface: 428.542  Hydrophilic surface: 73.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.