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PUBCHEM-ZINC06567826

 MMsINC code: MMs03801791
Type: Neutral
Formula: C13H10N2O4
SMILES:   Oc1cc(O)ccc1N=Nc1ccccc1C(O)=O
InChI:   InChI=1/C13H10N2O4/c16-8-5-6-11(12(17)7-8)15-14-10-4-2-1-3-9(10)13(18)19/h1-7,16-17H,(H,18,19)/b15-14+

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Potential Energy
Epot(MMFF94)=66.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.233 g/mol  logS: -2.52318  SlogP: 3.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394409  Sterimol/B1: 2.12029  Sterimol/B2: 2.26324  Sterimol/B3: 3.47325
  Sterimol/B4: 6.36461  Sterimol/L: 14.4401 
 
 Surface and Volume Properties
  Accessible surface: 468.116  Positive charged surface: 261.102  Negative charged surface: 207.014  Volume: 227.75
  Hydrophobic surface: 287.182  Hydrophilic surface: 180.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03801792
PUBCHEM-ZINC06567826