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CHEMBRIDGE-ZINC03878389

 MMsINC code: MMs00755881
Type: Neutral
Formula: C11H14N4O6
SMILES:   OCCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChI:   InChI=1/C11H14N4O6/c12-10-8(11(17)13-3-1-2-4-16)5-7(14(18)19)6-9(10)15(20)21/h5-6,16H,1-4,12H2,(H,13,17)

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Potential Energy
Epot(MMFF94)=89.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.255 g/mol  logS: -3.03335  SlogP: 0.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127456  Sterimol/B1: 2.4268  Sterimol/B2: 2.55082  Sterimol/B3: 4.57359
  Sterimol/B4: 5.48434  Sterimol/L: 17.2084 
 
 Surface and Volume Properties
  Accessible surface: 512.485  Positive charged surface: 282.629  Negative charged surface: 229.857  Volume: 246.125
  Hydrophobic surface: 225.622  Hydrophilic surface: 286.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.