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CHEMBRIDGE-ZINC04046671

 MMsINC code: MMs00760774
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-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2382 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: 0.0167559  Sterimol/B1: 2.36781  Sterimol/B2: 2.93025  Sterimol/B3: 4.46598
  Sterimol/B4: 4.90492  Sterimol/L: 17.6761 
 
 Surface and Volume Properties
  Accessible surface: 524.189  Positive charged surface: 285.22  Negative charged surface: 238.968  Volume: 249.875
  Hydrophobic surface: 271.456  Hydrophilic surface: 252.733
 
 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


MMs00760775
CHEMBRIDGE-ZINC04046671