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NCID-ZINC01595885

 MMsINC code: MMs02250080
Type: Neutral
Formula: C5H6N5S+
SMILES:   S=C1N=CNc2[nH+]c([nH]c12)N
InChI:   InChI=1/C5H5N5S/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H4,6,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-25.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -2.70764  SlogP: -0.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.16365e-08  Sterimol/B1: 2.33243  Sterimol/B2: 2.33357  Sterimol/B3: 3.1324
  Sterimol/B4: 6.04644  Sterimol/L: 10.0995 
 
 Surface and Volume Properties
  Accessible surface: 325.813  Positive charged surface: 222.467  Negative charged surface: 103.346  Volume: 142
  Hydrophobic surface: 22.351  Hydrophilic surface: 303.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02250081
NCID-ZINC01595885