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PUBCHEM-ZINC05117683

 MMsINC code: MMs03205246
Type: Tautomer
Formula: C10H4N2O3
SMILES:   OC=1c2c(cncc2)C(=O)C(=O)C=1C#N
InChI:   InChI=1/C10H4N2O3/c11-3-6-8(13)5-1-2-12-4-7(5)10(15)9(6)14/h1-2,4,13H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.153 g/mol  logS: -1.45226  SlogP: 0.639684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016057  Sterimol/B1: 2.48389  Sterimol/B2: 2.49736  Sterimol/B3: 2.53756
  Sterimol/B4: 6.17741  Sterimol/L: 11.4516 
 
 Surface and Volume Properties
  Accessible surface: 354.509  Positive charged surface: 194.573  Negative charged surface: 159.937  Volume: 168.5
  Hydrophobic surface: 147.294  Hydrophilic surface: 207.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03205244
PUBCHEM-ZINC05117683