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PUBCHEM-ZINC00409468

 MMsINC code: MMs02678019
Type: Neutral
Formula: C8H6N2O4
SMILES:   o1c(nnc1CC(O)=O)-c1occc1
InChI:   InChI=1/C8H6N2O4/c11-7(12)4-6-9-10-8(14-6)5-2-1-3-13-5/h1-3H,4H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.146 g/mol  logS: -2.78205  SlogP: 0.95667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465041  Sterimol/B1: 3.01512  Sterimol/B2: 3.26682  Sterimol/B3: 3.55491
  Sterimol/B4: 3.55971  Sterimol/L: 13.39 
 
 Surface and Volume Properties
  Accessible surface: 378.623  Positive charged surface: 188.16  Negative charged surface: 190.463  Volume: 160.125
  Hydrophobic surface: 196.86  Hydrophilic surface: 181.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02678020
PUBCHEM-ZINC00409468