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CHEMDIV-ZINC00184673

 MMsINC code: MMs00836630
Type: Tautomer
Formula: C16H17N3
SMILES:   n1c2c(n(C)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C16H17N3/c1-18(2)13-10-8-12(9-11-13)16-17-14-6-4-5-7-15(14)19(16)3/h4-11H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -4.31166  SlogP: 3.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203439  Sterimol/B1: 2.04773  Sterimol/B2: 2.29128  Sterimol/B3: 3.56156
  Sterimol/B4: 6.4456  Sterimol/L: 15.7335 
 
 Surface and Volume Properties
  Accessible surface: 490.376  Positive charged surface: 346.706  Negative charged surface: 143.671  Volume: 260.5
  Hydrophobic surface: 470.68  Hydrophilic surface: 19.696
 
 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:


MMs00836629
CHEMDIV-ZINC00184673