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PUBCHEM-ZINC04845827

 MMsINC code: MMs03178474
Type: Neutral
Formula: C9H10N4OS
SMILES:   s1nc2cc(NC(=O)N(C)C)ccc2n1
InChI:   InChI=1/C9H10N4OS/c1-13(2)9(14)10-6-3-4-7-8(5-6)12-15-11-7/h3-5H,1-2H3,(H,10,14)

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Potential Energy
Epot(MMFF94)=42.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -1.83195  SlogP: 1.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341129  Sterimol/B1: 2.53486  Sterimol/B2: 2.95452  Sterimol/B3: 3.38923
  Sterimol/B4: 4.66949  Sterimol/L: 13.8154 
 
 Surface and Volume Properties
  Accessible surface: 409.858  Positive charged surface: 303.561  Negative charged surface: 106.296  Volume: 195.25
  Hydrophobic surface: 255.082  Hydrophilic surface: 154.776
 
 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.