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NCID-ZINC01646345

 MMsINC code: MMs02286968
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S=C1NC2=C(N(C)C(=O)N(C)C2=O)N1CC
InChI:   InChI=1/C9H12N4O2S/c1-4-13-6-5(10-8(13)16)7(14)12(3)9(15)11(6)2/h4H2,1-3H3,(H,10,16)

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Potential Energy
Epot(MMFF94)=33.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -2.45881  SlogP: -0.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671429  Sterimol/B1: 2.05896  Sterimol/B2: 3.77123  Sterimol/B3: 3.93545
  Sterimol/B4: 5.89104  Sterimol/L: 11.5041 
 
 Surface and Volume Properties
  Accessible surface: 409.869  Positive charged surface: 273.293  Negative charged surface: 136.576  Volume: 207.75
  Hydrophobic surface: 209.514  Hydrophilic surface: 200.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.