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PUBCHEM-ZINC01437389

 MMsINC code: MMs02805586
Type: Neutral
Formula: C11H8N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1ncncc1
InChI:   InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-6-12-7-13-10/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.65232  SlogP: 1.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68429e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09899  Sterimol/B3: 2.44679
  Sterimol/B4: 4.87651  Sterimol/L: 13.254 
 
 Surface and Volume Properties
  Accessible surface: 385.627  Positive charged surface: 234.295  Negative charged surface: 145.797  Volume: 184.625
  Hydrophobic surface: 228.261  Hydrophilic surface: 157.366
 
 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


MMs02805587
PUBCHEM-ZINC01437389