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IBS-ZINC00551987

 MMsINC code: MMs01754372
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1c2c(nc1)c(C)c(C)c(C)c2C
InChI:   InChI=1/C11H14N2/c1-6-7(2)9(4)11-10(8(6)3)12-5-13-11/h5H,1-4H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -3.07336  SlogP: 2.79658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515332  Sterimol/B1: 2.17882  Sterimol/B2: 2.51225  Sterimol/B3: 2.51967
  Sterimol/B4: 7.26876  Sterimol/L: 9.78119 
 
 Surface and Volume Properties
  Accessible surface: 376.268  Positive charged surface: 257.514  Negative charged surface: 118.754  Volume: 185.875
  Hydrophobic surface: 335.691  Hydrophilic surface: 40.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01754371
IBS-ZINC00551987