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NCID-ZINC01562113

 MMsINC code: MMs02224147
Type: Neutral
Formula: C8H11N6S+
SMILES:   S=C1NC(=Nc2n(cnc12)C[NH+]1CC1)N
InChI:   InChI=1/C8H10N6S/c9-8-11-6-5(7(15)12-8)10-3-14(6)4-13-1-2-13/h3H,1-2,4H2,(H3,9,11,12,15)/p+1

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Potential Energy
Epot(MMFF94)=12.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.284 g/mol  logS: -2.08219  SlogP: -1.7696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825262  Sterimol/B1: 2.23895  Sterimol/B2: 2.88459  Sterimol/B3: 3.49091
  Sterimol/B4: 6.93601  Sterimol/L: 12.3161 
 
 Surface and Volume Properties
  Accessible surface: 412.22  Positive charged surface: 302.518  Negative charged surface: 109.702  Volume: 198.375
  Hydrophobic surface: 192.151  Hydrophilic surface: 220.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02224148
NCID-ZINC01562113