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PUBCHEM-ZINC05117605

 MMsINC code: MMs03205175
Type: Neutral
Formula: C11H18N4O4
SMILES:   OC1CCCN(C1)CC(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)19/h3,5,9-10,16-17H,1-2,4,6-8H2/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=68.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.289 g/mol  logS: -1.32027  SlogP: -0.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101081  Sterimol/B1: 2.67893  Sterimol/B2: 3.69026  Sterimol/B3: 3.76577
  Sterimol/B4: 5.8286  Sterimol/L: 13.5345 
 
 Surface and Volume Properties
  Accessible surface: 481.493  Positive charged surface: 334.636  Negative charged surface: 146.857  Volume: 243.25
  Hydrophobic surface: 293.328  Hydrophilic surface: 188.165
 
 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


MMs03205176
PUBCHEM-ZINC05117605