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PUBCHEM-ZINC05354846

 MMsINC code: MMs03246637
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=[N+]([O-])c1ccc(N=NC(C(C)(C)C)(C#N)C)cc1
InChI:   InChI=1/C13H16N4O2/c1-12(2,3)13(4,9-14)16-15-10-5-7-11(8-6-10)17(18)19/h5-8H,1-4H3/b16-15+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -3.88115  SlogP: 4.00688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113419  Sterimol/B1: 3.74942  Sterimol/B2: 3.92594  Sterimol/B3: 4.59554
  Sterimol/B4: 4.82402  Sterimol/L: 14.6893 
 
 Surface and Volume Properties
  Accessible surface: 487.138  Positive charged surface: 227.554  Negative charged surface: 259.584  Volume: 249.875
  Hydrophobic surface: 285.545  Hydrophilic surface: 201.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.