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ENAMINE-ZINC04933428

 MMsINC code: MMs01566563
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=N\NC(C)(C)C)/C
InChI:   InChI=1/C12H17N3O2/c1-9(13-14-12(2,3)4)10-5-7-11(8-6-10)15(16)17/h5-8,14H,1-4H3/b13-9+

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Potential Energy
Epot(MMFF94)=80.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -3.26107  SlogP: 2.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542504  Sterimol/B1: 1.98843  Sterimol/B2: 3.62158  Sterimol/B3: 3.62701
  Sterimol/B4: 6.51713  Sterimol/L: 15.1923 
 
 Surface and Volume Properties
  Accessible surface: 474.262  Positive charged surface: 258.064  Negative charged surface: 216.198  Volume: 235.125
  Hydrophobic surface: 325.357  Hydrophilic surface: 148.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.