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NCID-ZINC05084591

 MMsINC code: MMs02438367
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc2c(cccc2)c1
InChI:   InChI=1/C12H13N2O4/c15-6-9-10(16)11(17)12(18-9)14-5-7-3-1-2-4-8(7)13-14/h1-5,9-12,15-16H,6H2/q-1/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=73.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -1.19772  SlogP: 0.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751772  Sterimol/B1: 2.81186  Sterimol/B2: 3.52183  Sterimol/B3: 4.35777
  Sterimol/B4: 4.6762  Sterimol/L: 13.6146 
 
 Surface and Volume Properties
  Accessible surface: 450.692  Positive charged surface: 263.746  Negative charged surface: 181.529  Volume: 221.875
  Hydrophobic surface: 301.192  Hydrophilic surface: 149.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02438366
NCID-ZINC05084591