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ASINEX-ZINC04309722

 MMsINC code: MMs00324061
Type: Neutral
Formula: C14H10N2O4
SMILES:   OC(=O)c1ccc(N=Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C14H10N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/b16-15+

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Potential Energy
Epot(MMFF94)=59.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -3.21648  SlogP: 3.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20113e-07  Sterimol/B1: 2.09764  Sterimol/B2: 2.10273  Sterimol/B3: 2.5884
  Sterimol/B4: 5.44172  Sterimol/L: 17.612 
 
 Surface and Volume Properties
  Accessible surface: 492.514  Positive charged surface: 257.66  Negative charged surface: 234.854  Volume: 240.5
  Hydrophobic surface: 301.815  Hydrophilic surface: 190.699
 
 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


MMs00324062
ASINEX-ZINC04309722