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PUBCHEM-ZINC05502618

 MMsINC code: MMs03289626
Type: Neutral
Formula: C11H20N4O5
SMILES:   O(C(OC)CN(CC(O)Cn1ccnc1[N+](=O)[O-])C)C
InChI:   InChI=1/C11H20N4O5/c1-13(8-10(19-2)20-3)6-9(16)7-14-5-4-12-11(14)15(17)18/h4-5,9-10,16H,6-8H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=109.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.304 g/mol  logS: -1.13644  SlogP: -0.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135239  Sterimol/B1: 2.12586  Sterimol/B2: 4.27192  Sterimol/B3: 4.50365
  Sterimol/B4: 6.96957  Sterimol/L: 14.3581 
 
 Surface and Volume Properties
  Accessible surface: 512.069  Positive charged surface: 403.849  Negative charged surface: 108.22  Volume: 263.75
  Hydrophobic surface: 376.682  Hydrophilic surface: 135.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03289627
PUBCHEM-ZINC05502618