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PUBCHEM-ZINC06792669

 MMsINC code: MMs03861015
Type: Neutral
Formula: C10H8N2O3
SMILES:   O(C(=O)C(=O)c1c2-c([nH]ccc2)nc1)C
InChI:   InChI=1/C10H8N2O3/c1-15-10(14)8(13)7-5-12-9-6(7)3-2-4-11-9/h2-5H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=85.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -2.83934  SlogP: 0.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697108  Sterimol/B1: 2.36957  Sterimol/B2: 2.37751  Sterimol/B3: 3.47842
  Sterimol/B4: 4.31061  Sterimol/L: 13.8407 
 
 Surface and Volume Properties
  Accessible surface: 388.606  Positive charged surface: 236.039  Negative charged surface: 146.608  Volume: 179.875
  Hydrophobic surface: 245.066  Hydrophilic surface: 143.54
 
 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: no related molecules available.