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CHEMBRIDGE-ZINC04046673

 MMsINC code: MMs00760776
Type: Neutral
Formula: C11H16N4O5
SMILES:   OC(CNCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H16N4O5/c1-8(16)7-12-4-5-13-10-3-2-9(14(17)18)6-11(10)15(19)20/h2-3,6,8,12-13,16H,4-5,7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=94.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -2.65341  SlogP: 0.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182096  Sterimol/B1: 2.39694  Sterimol/B2: 3.00796  Sterimol/B3: 4.43853
  Sterimol/B4: 4.9933  Sterimol/L: 17.6801 
 
 Surface and Volume Properties
  Accessible surface: 518.348  Positive charged surface: 282.983  Negative charged surface: 235.365  Volume: 248.625
  Hydrophobic surface: 269.07  Hydrophilic surface: 249.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00760777
CHEMBRIDGE-ZINC04046673