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CHEMBRIDGE-ZINC00441141

 MMsINC code: MMs00616094
Type: Tautomer
Formula: C13H16N2
SMILES:   n1c2c(n(CC=C)c1CCC)cccc2
InChI:   InChI=1/C13H16N2/c1-3-7-13-14-11-8-5-6-9-12(11)15(13)10-4-2/h4-6,8-9H,2-3,7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.9041  SlogP: 3.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855008  Sterimol/B1: 2.68767  Sterimol/B2: 3.38994  Sterimol/B3: 3.79725
  Sterimol/B4: 6.42127  Sterimol/L: 12.5723 
 
 Surface and Volume Properties
  Accessible surface: 434.934  Positive charged surface: 274.179  Negative charged surface: 160.756  Volume: 219.875
  Hydrophobic surface: 335.246  Hydrophilic surface: 99.688
 
 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:


MMs00616093
CHEMBRIDGE-ZINC00441141