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ENAMINE-ZINC05265226

 MMsINC code: MMs01605202
Type: Tautomer
Formula: C17H15N5S
SMILES:   s1c2ncnc(NC(C)c3ccc(-n4ccnc4)cc3)c2cc1
InChI:   InChI=1/C17H15N5S/c1-12(21-16-15-6-9-23-17(15)20-10-19-16)13-2-4-14(5-3-13)22-8-7-18-11-22/h2-12H,1H3,(H,19,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -5.07759  SlogP: 4.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566124  Sterimol/B1: 2.24486  Sterimol/B2: 2.35607  Sterimol/B3: 4.79378
  Sterimol/B4: 7.51519  Sterimol/L: 16.9113 
 
 Surface and Volume Properties
  Accessible surface: 555.369  Positive charged surface: 314.64  Negative charged surface: 235.643  Volume: 303.625
  Hydrophobic surface: 424.077  Hydrophilic surface: 131.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01605201
ENAMINE-ZINC05265226