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IBS-ZINC04844232

 MMsINC code: MMs01901107
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=C(NCCCC)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H16N4O3/c1-2-3-8-12-11(16)14-13-9-4-6-10(7-5-9)15(17)18/h4-7,13H,2-3,8H2,1H3,(H2,12,14,16)

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Potential Energy
Epot(MMFF94)=50.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -2.95991  SlogP: 2.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100583  Sterimol/B1: 2.37512  Sterimol/B2: 2.37717  Sterimol/B3: 2.69761
  Sterimol/B4: 6.04623  Sterimol/L: 17.843 
 
 Surface and Volume Properties
  Accessible surface: 498.11  Positive charged surface: 281.323  Negative charged surface: 216.787  Volume: 234.75
  Hydrophobic surface: 309.367  Hydrophilic surface: 188.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.