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PUBCHEM-ZINC04058517

 MMsINC code: MMs03088800
Type: Neutral
Formula: C12H10N2O3
SMILES:   O1C(=O)C(\C=N/c2ncccc2)=C(O)C=C1C
InChI:   InChI=1/C12H10N2O3/c1-8-6-10(15)9(12(16)17-8)7-14-11-4-2-3-5-13-11/h2-7,15H,1H3/b14-7-

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Potential Energy
Epot(MMFF94)=58.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -2.24028  SlogP: 2.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245061  Sterimol/B1: 2.9746  Sterimol/B2: 3.87191  Sterimol/B3: 4.0826
  Sterimol/B4: 6.38064  Sterimol/L: 11.2805 
 
 Surface and Volume Properties
  Accessible surface: 413.043  Positive charged surface: 263.106  Negative charged surface: 149.937  Volume: 208.375
  Hydrophobic surface: 284.985  Hydrophilic surface: 128.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.