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TYGER-ZINC04204272

 MMsINC code: MMs03950766
Type: Neutral
Formula: C7H6N2O
SMILES:   Oc1c2c([nH]nc2)ccc1
InChI:   InChI=1/C7H6N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h1-4,10H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -1.30565  SlogP: 1.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114207  Sterimol/B1: 2.15126  Sterimol/B2: 2.21196  Sterimol/B3: 2.93637
  Sterimol/B4: 5.40151  Sterimol/L: 9.00909 
 
 Surface and Volume Properties
  Accessible surface: 300.082  Positive charged surface: 182.826  Negative charged surface: 111.445  Volume: 124.5
  Hydrophobic surface: 191.071  Hydrophilic surface: 109.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.