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NCID-ZINC01666494

 MMsINC code: MMs02302702
Type: Neutral
Formula: C7H8N4OS
SMILES:   S(C)c1[nH]c2c(n1)N=C(NC2=O)C
InChI:   InChI=1/C7H8N4OS/c1-3-8-5-4(6(12)9-3)10-7(11-5)13-2/h1-2H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-13.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.234 g/mol  logS: -2.89035  SlogP: 0.9249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174434  Sterimol/B1: 2.3756  Sterimol/B2: 2.41114  Sterimol/B3: 2.51211
  Sterimol/B4: 6.07155  Sterimol/L: 12.5723 
 
 Surface and Volume Properties
  Accessible surface: 377.22  Positive charged surface: 217.891  Negative charged surface: 159.329  Volume: 165.75
  Hydrophobic surface: 169.405  Hydrophilic surface: 207.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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: no related molecules available.