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PUBCHEM-ZINC05385770

 MMsINC code: MMs03254696
Type: Ionized
Formula: C9H13N2O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1ccnc1
InChI:   InChI=1/C9H13N2O5/c12-3-5-6(13)7(14)8(15)9(16-5)11-2-1-10-4-11/h1-2,4-9,12-14H,3H2/q-1/t5-,6+,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=48.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.212 g/mol  logS: 0.68332  SlogP: -1.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231687  Sterimol/B1: 2.33261  Sterimol/B2: 4.48694  Sterimol/B3: 4.63854
  Sterimol/B4: 5.15563  Sterimol/L: 10.5269 
 
 Surface and Volume Properties
  Accessible surface: 387.287  Positive charged surface: 252.831  Negative charged surface: 134.456  Volume: 195.375
  Hydrophobic surface: 212.467  Hydrophilic surface: 174.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03254695
PUBCHEM-ZINC05385770