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ENAMINE-ZINC03194417

 MMsINC code: MMs01302425
Type: Tautomer
Formula: C13H16N2
SMILES:   n1c2c(n(c1)C1CCCCC1)cccc2
InChI:   InChI=1/C13H16N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h4-5,8-11H,1-3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -3.16973  SlogP: 3.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11815  Sterimol/B1: 3.55749  Sterimol/B2: 3.62274  Sterimol/B3: 3.6255
  Sterimol/B4: 4.62054  Sterimol/L: 13.1731 
 
 Surface and Volume Properties
  Accessible surface: 422.215  Positive charged surface: 286.829  Negative charged surface: 135.386  Volume: 215.125
  Hydrophobic surface: 392.82  Hydrophilic surface: 29.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01302424
ENAMINE-ZINC03194417