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PUBCHEM-ZINC05275494

 MMsINC code: MMs03229931
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C/2\CCCCC\2C)cc1
InChI:   InChI=1/C13H17N3O2/c1-10-4-2-3-5-13(10)15-14-11-6-8-12(9-7-11)16(17)18/h6-10,14H,2-5H2,1H3/b15-13-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=106.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.36125  SlogP: 3.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484367  Sterimol/B1: 2.21089  Sterimol/B2: 2.83522  Sterimol/B3: 3.75666
  Sterimol/B4: 5.79221  Sterimol/L: 15.3664 
 
 Surface and Volume Properties
  Accessible surface: 467.306  Positive charged surface: 271.782  Negative charged surface: 195.524  Volume: 238.25
  Hydrophobic surface: 355.963  Hydrophilic surface: 111.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.