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ASINEX-ZINC04854975

 MMsINC code: MMs00383760
Type: Tautomer
Formula: C10H10N2
SMILES:   n1cc(cc2c1cccc2)CN
InChI:   InChI=1/C10H10N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -1.63834  SlogP: 1.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387781  Sterimol/B1: 2.53208  Sterimol/B2: 2.88627  Sterimol/B3: 2.89302
  Sterimol/B4: 4.89783  Sterimol/L: 11.8184 
 
 Surface and Volume Properties
  Accessible surface: 360.731  Positive charged surface: 236.677  Negative charged surface: 118.518  Volume: 162.875
  Hydrophobic surface: 266.51  Hydrophilic surface: 94.221
 
 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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Parent related molecule:


MMs00383759
ASINEX-ZINC04854975