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PUBCHEM-ZINC05502618

 MMsINC code: MMs03289627
Type: Ionized
Formula: C11H21N4O5+
SMILES:   O(C(OC)C[NH+](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/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.312 g/mol  logS: -1.11205  SlogP: -1.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120137  Sterimol/B1: 2.31408  Sterimol/B2: 2.75953  Sterimol/B3: 4.87008
  Sterimol/B4: 6.71885  Sterimol/L: 14.8954 
 
 Surface and Volume Properties
  Accessible surface: 507.965  Positive charged surface: 396.526  Negative charged surface: 111.439  Volume: 271.25
  Hydrophobic surface: 348.698  Hydrophilic surface: 159.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03289626
PUBCHEM-ZINC05502618