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ENAMINE-ZINC00500768

 MMsINC code: MMs01231784
Type: Tautomer
Formula: C12H16N2
SMILES:   n1c2c(n(CC(C)C)c1C)cccc2
InChI:   InChI=1/C12H16N2/c1-9(2)8-14-10(3)13-11-6-4-5-7-12(11)14/h4-7,9H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.42163  SlogP: 3.26712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998816  Sterimol/B1: 2.4663  Sterimol/B2: 3.09782  Sterimol/B3: 3.24173
  Sterimol/B4: 7.08001  Sterimol/L: 11.8393 
 
 Surface and Volume Properties
  Accessible surface: 409.035  Positive charged surface: 259.215  Negative charged surface: 149.82  Volume: 207.625
  Hydrophobic surface: 344.947  Hydrophilic surface: 64.088
 
 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:


MMs01231783
ENAMINE-ZINC00500768