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PUBCHEM-ZINC05354346

 MMsINC code: MMs03246480
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-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2423 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: 0.0975936  Sterimol/B1: 2.21128  Sterimol/B2: 3.86317  Sterimol/B3: 4.0767
  Sterimol/B4: 6.78354  Sterimol/L: 14.6878 
 
 Surface and Volume Properties
  Accessible surface: 484.995  Positive charged surface: 227.331  Negative charged surface: 257.664  Volume: 251.125
  Hydrophobic surface: 278.357  Hydrophilic surface: 206.638
 
 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.