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PUBCHEM-ZINC05685653

 MMsINC code: MMs03347321
Type: Neutral
Formula: C19H17N3O2
SMILES:   Oc1cc2c(cc1C(=O)N\N=C(/C)\c1cc(N)ccc1)cccc2
InChI:   InChI=1/C19H17N3O2/c1-12(13-7-4-8-16(20)9-13)21-22-19(24)17-10-14-5-2-3-6-15(14)11-18(17)23/h2-11,23H,20H2,1H3,(H,22,24)/b21-12-

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Potential Energy
Epot(MMFF94)=128.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.08112  SlogP: 3.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326123  Sterimol/B1: 2.59517  Sterimol/B2: 2.78541  Sterimol/B3: 3.63748
  Sterimol/B4: 7.79158  Sterimol/L: 14.7202 
 
 Surface and Volume Properties
  Accessible surface: 561.941  Positive charged surface: 324.755  Negative charged surface: 226.952  Volume: 309.5
  Hydrophobic surface: 404.432  Hydrophilic surface: 157.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.