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NCID-ZINC05542406

 MMsINC code: MMs02472619
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)cccc2
InChI:   InChI=1/C12H13N2O4/c15-5-9-10(16)11(17)12(18-9)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2/q-1/t9-,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -1.3347  SlogP: 0.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723204  Sterimol/B1: 2.82031  Sterimol/B2: 3.5834  Sterimol/B3: 4.16127
  Sterimol/B4: 4.42536  Sterimol/L: 13.6901 
 
 Surface and Volume Properties
  Accessible surface: 432.535  Positive charged surface: 264.827  Negative charged surface: 167.708  Volume: 222.125
  Hydrophobic surface: 297.457  Hydrophilic surface: 135.078
 
 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:


MMs02472618
NCID-ZINC05542406