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PUBCHEM-ZINC00493187

 MMsINC code: MMs02692785
Type: Neutral
Formula: C17H19N3O
SMILES:   O=C(N\N=C(/C(C)C)\c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C17H19N3O/c1-12(2)16(13-6-4-3-5-7-13)19-20-17(21)14-8-10-15(18)11-9-14/h3-12H,18H2,1-2H3,(H,20,21)/b19-16-

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Potential Energy
Epot(MMFF94)=106.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.96873  SlogP: 3.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042998  Sterimol/B1: 2.34011  Sterimol/B2: 3.7711  Sterimol/B3: 3.95902
  Sterimol/B4: 7.05156  Sterimol/L: 15.3395 
 
 Surface and Volume Properties
  Accessible surface: 544.186  Positive charged surface: 328.754  Negative charged surface: 215.432  Volume: 287.125
  Hydrophobic surface: 395.905  Hydrophilic surface: 148.281
 
 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.