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ASINEX-ZINC00158749

 MMsINC code: MMs00083212
Type: Neutral
Formula: C11H12N2O
SMILES:   o1cccc1CNCc1cccnc1
InChI:   InChI=1/C11H12N2O/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11/h1-7,13H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.38671  SlogP: 2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111506  Sterimol/B1: 2.5133  Sterimol/B2: 3.16682  Sterimol/B3: 3.70171
  Sterimol/B4: 4.75353  Sterimol/L: 13.3937 
 
 Surface and Volume Properties
  Accessible surface: 420.011  Positive charged surface: 276.129  Negative charged surface: 143.882  Volume: 194.25
  Hydrophobic surface: 364.371  Hydrophilic surface: 55.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00083213
ASINEX-ZINC00158749