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NCID-ZINC05086313

 MMsINC code: MMs02439339
Type: Neutral
Formula: C6H7N5OS
SMILES:   S=C1NC(=O)c2n[nH]nc2N1CC
InChI:   InChI=1/C6H7N5OS/c1-2-11-4-3(8-10-9-4)5(12)7-6(11)13/h2H2,1H3,(H,7,12,13)(H,8,9,10)

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Potential Energy
Epot(MMFF94)=27.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.222 g/mol  logS: -2.0515  SlogP: -0.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959239  Sterimol/B1: 2.06209  Sterimol/B2: 3.4081  Sterimol/B3: 3.69516
  Sterimol/B4: 5.53081  Sterimol/L: 9.76658 
 
 Surface and Volume Properties
  Accessible surface: 346.027  Positive charged surface: 185.538  Negative charged surface: 160.489  Volume: 158.625
  Hydrophobic surface: 80.2577  Hydrophilic surface: 265.7693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.