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PUBCHEM-ZINC05647517

 MMsINC code: MMs03334346
Type: Ionized
Formula: C11H19N4O4+
SMILES:   O1CC[NH+](CC1)CC(O)CCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C11H18N4O4/c16-10(9-13-5-7-19-8-6-13)1-3-14-4-2-12-11(14)15(17)18/h2,4,10,16H,1,3,5-9H2/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -1.43929  SlogP: -1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771815  Sterimol/B1: 2.93655  Sterimol/B2: 3.20648  Sterimol/B3: 4.05199
  Sterimol/B4: 5.43316  Sterimol/L: 15.3183 
 
 Surface and Volume Properties
  Accessible surface: 489.065  Positive charged surface: 362.018  Negative charged surface: 127.046  Volume: 249.5
  Hydrophobic surface: 309.423  Hydrophilic surface: 179.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03334345
PUBCHEM-ZINC05647517