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CHEMBLOCK-ZINC00139874

 MMsINC code: MMs00501273
Type: Neutral
Formula: C7H10N3S-
SMILES:   [S-]c1nc(nc(C)c1CC)N
InChI:   InChI=1/C7H11N3S/c1-3-5-4(2)9-7(8)10-6(5)11/h3H2,1-2H3,(H3,8,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-18.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.244 g/mol  logS: -3.06248  SlogP: 0.83539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945756  Sterimol/B1: 2.18081  Sterimol/B2: 3.64645  Sterimol/B3: 4.94369
  Sterimol/B4: 4.98512  Sterimol/L: 10.8207 
 
 Surface and Volume Properties
  Accessible surface: 357.386  Positive charged surface: 207.633  Negative charged surface: 149.752  Volume: 161.5
  Hydrophobic surface: 157.916  Hydrophilic surface: 199.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00501274
CHEMBLOCK-ZINC00139874