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ASINEX-ZINC00140764

 MMsINC code: MMs00081643
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1c2c(cccc2)c(CCN)c1C
InChI:   InChI=1/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.71456  SlogP: 1.97749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663646  Sterimol/B1: 2.30455  Sterimol/B2: 2.66175  Sterimol/B3: 2.85567
  Sterimol/B4: 6.67573  Sterimol/L: 11.7225 
 
 Surface and Volume Properties
  Accessible surface: 392.706  Positive charged surface: 262.257  Negative charged surface: 125.454  Volume: 187.75
  Hydrophobic surface: 297.25  Hydrophilic surface: 95.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00081642
ASINEX-ZINC00140764