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MAYBRIDGE-ZINC01567765

 MMsINC code: MMs02157885
Type: Neutral
Formula: C8H6N2O2
SMILES:   OC(=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C8H6N2O2/c11-8(12)6-5-9-7-3-1-2-4-10(6)7/h1-5H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -0.73804  SlogP: 1.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76499e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 3.59364
  Sterimol/B4: 4.3141  Sterimol/L: 10.6076 
 
 Surface and Volume Properties
  Accessible surface: 325.443  Positive charged surface: 180.786  Negative charged surface: 144.657  Volume: 145.125
  Hydrophobic surface: 208.015  Hydrophilic surface: 117.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02157886
MAYBRIDGE-ZINC01567765