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ASINEX-ZINC04917919

 MMsINC code: MMs00404520
Type: Tautomer
Formula: C12H16N2
SMILES:   N1C2C(c3c1cccc3)CN(CC2)C
InChI:   InChI=1/C12H16N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,10,12-13H,6-8H2,1H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.48827  SlogP: 1.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566902  Sterimol/B1: 2.6449  Sterimol/B2: 2.68206  Sterimol/B3: 3.12757
  Sterimol/B4: 5.67854  Sterimol/L: 12.5855 
 
 Surface and Volume Properties
  Accessible surface: 394.559  Positive charged surface: 307.747  Negative charged surface: 86.8126  Volume: 198.5
  Hydrophobic surface: 364.629  Hydrophilic surface: 29.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00404519
ASINEX-ZINC04917919