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PUBCHEM-ZINC05160111

 MMsINC code: MMs03215856
Type: Neutral
Formula: C14H15N3O
SMILES:   OCc1ccccc1N=Nc1cc(C)c(N)cc1
InChI:   InChI=1/C14H15N3O/c1-10-8-12(6-7-13(10)15)16-17-14-5-3-2-4-11(14)9-18/h2-8,18H,9,15H2,1H3/b17-16+

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Potential Energy
Epot(MMFF94)=67.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -2.93005  SlogP: 3.75132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661801  Sterimol/B1: 2.37779  Sterimol/B2: 2.51145  Sterimol/B3: 3.38031
  Sterimol/B4: 6.34526  Sterimol/L: 14.5455 
 
 Surface and Volume Properties
  Accessible surface: 486.042  Positive charged surface: 300.972  Negative charged surface: 185.07  Volume: 242.375
  Hydrophobic surface: 380.641  Hydrophilic surface: 105.401
 
 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.