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CHEMBLOCK-ZINC01683158

 MMsINC code: MMs00528605
Type: Neutral
Formula: C10H8N2O2
SMILES:   o1cccc1\C=N\N=C\c1occc1
InChI:   InChI=1/C10H8N2O2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H/b11-7+,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.99604  SlogP: 2.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1931e-07  Sterimol/B1: 2.09732  Sterimol/B2: 2.09852  Sterimol/B3: 3.43588
  Sterimol/B4: 3.68767  Sterimol/L: 15.3885 
 
 Surface and Volume Properties
  Accessible surface: 413.916  Positive charged surface: 219.168  Negative charged surface: 194.749  Volume: 179.625
  Hydrophobic surface: 333.646  Hydrophilic surface: 80.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00528606
CHEMBLOCK-ZINC01683158