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PUBCHEM-ZINC00493590

 MMsINC code: MMs02692942
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C(Nc1ccccc1)N\N=C\c1ccc(cc1)C
InChI:   InChI=1/C15H15N3O/c1-12-7-9-13(10-8-12)11-16-18-15(19)17-14-5-3-2-4-6-14/h2-11H,1H3,(H2,17,18,19)/b16-11+

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Potential Energy
Epot(MMFF94)=63.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.90925  SlogP: 3.15062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113039  Sterimol/B1: 2.43639  Sterimol/B2: 2.78016  Sterimol/B3: 2.80856
  Sterimol/B4: 6.10986  Sterimol/L: 16.9375 
 
 Surface and Volume Properties
  Accessible surface: 512.167  Positive charged surface: 301.928  Negative charged surface: 210.239  Volume: 257.25
  Hydrophobic surface: 416.739  Hydrophilic surface: 95.428
 
 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.