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OAKWOOD-ZINC04243817

 MMsINC code: MMs02549113
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)\C=C\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H8N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H,(H,11,12)(H,13,14)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.11162  SlogP: 1.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.60315e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 3.46926
  Sterimol/B4: 4.34607  Sterimol/L: 13.9129 
 
 Surface and Volume Properties
  Accessible surface: 394.728  Positive charged surface: 210.935  Negative charged surface: 183.794  Volume: 175
  Hydrophobic surface: 247.977  Hydrophilic surface: 146.751
 
 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


MMs02549114
OAKWOOD-ZINC04243817