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PUBCHEM-ZINC05516318

 MMsINC code: MMs03294998
Type: Neutral
Formula: C14H24N6O4
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NCCCOC)C
InChI:   InChI=1/C14H24N6O4/c1-9-7-19(8-10(2)24-9)13-11(20(21)22)12(15)17-14(18-13)16-5-4-6-23-3/h9-10H,4-8H2,1-3H3,(H3,15,16,17,18)/t9-,10+

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Potential Energy
Epot(MMFF94)=80.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.384 g/mol  logS: -3.03729  SlogP: 1.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969527  Sterimol/B1: 2.34875  Sterimol/B2: 2.39928  Sterimol/B3: 7.22182
  Sterimol/B4: 7.78937  Sterimol/L: 17.2974 
 
 Surface and Volume Properties
  Accessible surface: 631.569  Positive charged surface: 482.999  Negative charged surface: 148.57  Volume: 314.5
  Hydrophobic surface: 382.579  Hydrophilic surface: 248.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.