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PUBCHEM-ZINC03870265

 MMsINC code: MMs03079405
Type: Neutral
Formula: C6H6N2O2
SMILES:   OC(=O)\C=C/c1[nH]cnc1
InChI:   InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -0.61724  SlogP: 0.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422125  Sterimol/B1: 2.49534  Sterimol/B2: 2.55819  Sterimol/B3: 3.23812
  Sterimol/B4: 4.63594  Sterimol/L: 9.52879 
 
 Surface and Volume Properties
  Accessible surface: 298.422  Positive charged surface: 199.773  Negative charged surface: 98.6493  Volume: 122.125
  Hydrophobic surface: 184.944  Hydrophilic surface: 113.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03079406
PUBCHEM-ZINC03870265