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NCID-ZINC05372549

 MMsINC code: MMs02456449
Type: Neutral
Formula: C8H9N4S-
SMILES:   [S-]c1ncnc2nc([nH]c12)CCC
InChI:   InChI=1/C8H10N4S/c1-2-3-5-11-6-7(12-5)9-4-10-8(6)13/h4H,2-3H2,1H3,(H2,9,10,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-15.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.254 g/mol  logS: -3.64426  SlogP: 1.21117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523833  Sterimol/B1: 2.43162  Sterimol/B2: 3.16737  Sterimol/B3: 3.49145
  Sterimol/B4: 5.26799  Sterimol/L: 12.3804 
 
 Surface and Volume Properties
  Accessible surface: 388.25  Positive charged surface: 229  Negative charged surface: 159.251  Volume: 175
  Hydrophobic surface: 174.564  Hydrophilic surface: 213.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Ions/Tautomers related molecules


MMs02456450
NCID-ZINC05372549