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NCID-ZINC00393655

 MMsINC code: MMs02214958
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1c2cc(C)c(cc2nc1CC)C
InChI:   InChI=1/C11H14N2/c1-4-11-12-9-5-7(2)8(3)6-10(9)13-11/h5-6H,4H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.94648  SlogP: 2.74211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363392  Sterimol/B1: 2.47159  Sterimol/B2: 3.43611  Sterimol/B3: 3.54515
  Sterimol/B4: 4.58215  Sterimol/L: 12.7067 
 
 Surface and Volume Properties
  Accessible surface: 399.565  Positive charged surface: 273.094  Negative charged surface: 126.472  Volume: 186.375
  Hydrophobic surface: 333.069  Hydrophilic surface: 66.496
 
 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:


MMs02214957
NCID-ZINC00393655