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CHEMSTAR-ZINC04013389

 MMsINC code: MMs01086222
Type: Neutral
Formula: C7H11N4S+
SMILES:   S1CCC[n+]2c1nc(N)cc2N
InChI:   InChI=1/C7H10N4S/c8-5-4-6(9)11-2-1-3-12-7(11)10-5/h4H,1-3H2,(H3,8,9)/p+1

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Potential Energy
Epot(MMFF94)=8.01727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.259 g/mol  logS: -2.19539  SlogP: 0.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479162  Sterimol/B1: 2.8547  Sterimol/B2: 3.03187  Sterimol/B3: 3.75874
  Sterimol/B4: 5.11629  Sterimol/L: 10.7823 
 
 Surface and Volume Properties
  Accessible surface: 353.308  Positive charged surface: 253.458  Negative charged surface: 99.8496  Volume: 164.5
  Hydrophobic surface: 149.35  Hydrophilic surface: 203.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: no related molecules available.