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IFLAB-ZINC05154575

 MMsINC code: MMs02076316
Type: Neutral
Formula: C7H7N5OS
SMILES:   s1ccnc1NC=1NC(=O)C(=NN=1)C
InChI:   InChI=1/C7H7N5OS/c1-4-5(13)9-6(12-11-4)10-7-8-2-3-14-7/h2-3H,1H3,(H2,8,9,10,12,13)

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Potential Energy
Epot(MMFF94)=37.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.233 g/mol  logS: -2.07588  SlogP: 0.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761166  Sterimol/B1: 2.19314  Sterimol/B2: 2.51217  Sterimol/B3: 2.61045
  Sterimol/B4: 4.92031  Sterimol/L: 13.0437 
 
 Surface and Volume Properties
  Accessible surface: 379.698  Positive charged surface: 223.759  Negative charged surface: 155.94  Volume: 172.25
  Hydrophobic surface: 213.342  Hydrophilic surface: 166.356
 
 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.