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NANOSIN-ZINC03098348

 MMsINC code: MMs02202589
Type: Tautomer
Formula: C15H18N4S
SMILES:   S(CCCN(C)C)c1nc2[nH]c3c(c2cn1)cccc3
InChI:   InChI=1/C15H18N4S/c1-19(2)8-5-9-20-15-16-10-12-11-6-3-4-7-13(11)17-14(12)18-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.403 g/mol  logS: -5.38418  SlogP: 3.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014623  Sterimol/B1: 2.39386  Sterimol/B2: 2.82747  Sterimol/B3: 3.69944
  Sterimol/B4: 5.26618  Sterimol/L: 18.9865 
 
 Surface and Volume Properties
  Accessible surface: 548.057  Positive charged surface: 396.831  Negative charged surface: 139.573  Volume: 281.5
  Hydrophobic surface: 455.731  Hydrophilic surface: 92.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02202588
NANOSIN-ZINC03098348