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CHEMDIV-ZINC00073576

 MMsINC code: MMs00830756
Type: Neutral
Formula: C19H20N5S+
SMILES:   s1cc(nc1Nc1ccc(N(C)C)cc1)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C19H19N5S/c1-13-18(24-11-5-4-6-17(24)20-13)16-12-25-19(22-16)21-14-7-9-15(10-8-14)23(2)3/h4-12H,1-3H3,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.47 g/mol  logS: -4.2878  SlogP: 4.04122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421779  Sterimol/B1: 2.26244  Sterimol/B2: 2.91262  Sterimol/B3: 4.56391
  Sterimol/B4: 7.68909  Sterimol/L: 19.742 
 
 Surface and Volume Properties
  Accessible surface: 624.289  Positive charged surface: 438.667  Negative charged surface: 185.622  Volume: 342.375
  Hydrophobic surface: 532.571  Hydrophilic surface: 91.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00830757
CHEMDIV-ZINC00073576