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MDPI-ZINC03845161

 MMsINC code: MMs02178451
Type: Neutral
Formula: C8H8N2O
SMILES:   O=NN1CCc2c1cccc2
InChI:   InChI=1/C8H8N2O/c11-9-10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.165 g/mol  logS: -1.79856  SlogP: 1.73047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434045  Sterimol/B1: 2.37925  Sterimol/B2: 2.38121  Sterimol/B3: 3.31689
  Sterimol/B4: 5.5546  Sterimol/L: 9.26659 
 
 Surface and Volume Properties
  Accessible surface: 320.571  Positive charged surface: 172.684  Negative charged surface: 147.887  Volume: 141.375
  Hydrophobic surface: 308.427  Hydrophilic surface: 12.144
 
 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: no related molecules available.