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CHEMDIV-ZINC00103871

 MMsINC code: MMs00832848
Type: Tautomer
Formula: C17H18N4+2
SMILES:   [nH+]1c2c(n(C)c1Cn1c3c([nH+]c1C)cccc3)cccc2
InChI:   InChI=1/C17H16N4/c1-12-18-14-8-4-6-10-16(14)21(12)11-17-19-13-7-3-5-9-15(13)20(17)2/h3-10H,11H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -3.55553  SlogP: 2.74352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199615  Sterimol/B1: 2.39467  Sterimol/B2: 2.43619  Sterimol/B3: 5.84888
  Sterimol/B4: 7.04311  Sterimol/L: 14.402 
 
 Surface and Volume Properties
  Accessible surface: 522.939  Positive charged surface: 355.17  Negative charged surface: 167.77  Volume: 284.875
  Hydrophobic surface: 431.822  Hydrophilic surface: 91.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00832847
CHEMDIV-ZINC00103871