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PUBCHEM-ZINC05116998

 MMsINC code: MMs03204627
Type: Neutral
Formula: C11H18N4O4
SMILES:   OC(Cn1cc([N+](=O)[O-])nc1)C[N+]1([O-])CCCCC1
InChI:   InChI=1/C11H18N4O4/c16-10(8-15(19)4-2-1-3-5-15)6-13-7-11(12-9-13)14(17)18/h7,9-10,16H,1-6,8H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.289 g/mol  logS: -1.76739  SlogP: 0.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759995  Sterimol/B1: 2.65096  Sterimol/B2: 3.91676  Sterimol/B3: 3.92153
  Sterimol/B4: 4.25356  Sterimol/L: 15.2455 
 
 Surface and Volume Properties
  Accessible surface: 478.072  Positive charged surface: 314.016  Negative charged surface: 164.057  Volume: 242.875
  Hydrophobic surface: 304.809  Hydrophilic surface: 173.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.