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PUBCHEM-ZINC05117605

MMsINC code: MMs03205176

Type: Ionized
Formula: C11H19N4O4+
SMILES:   OC1CCC[NH+](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/p+1/t9-,10+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -1.29588  SlogP: -1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129322  Sterimol/B1: 2.49275  Sterimol/B2: 3.47065  Sterimol/B3: 3.94859
  Sterimol/B4: 5.26818  Sterimol/L: 13.9298 
 
 Surface and Volume Properties
  Accessible surface: 483.607  Positive charged surface: 337.226  Negative charged surface: 146.381  Volume: 245
  Hydrophobic surface: 285.759  Hydrophilic surface: 197.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03205175
PUBCHEM-ZINC05117605