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PUBCHEM-ZINC00208303

 MMsINC code: MMs02639621
Type: Neutral
Formula: C13H12N4OS
SMILES:   S\1c2n(ncn2)C(=O)/C/1=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C13H12N4OS/c1-16(2)10-5-3-9(4-6-10)7-11-12(18)17-13(19-11)14-8-15-17/h3-8H,1-2H3/b11-7+

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Potential Energy
Epot(MMFF94)=118.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.70765  SlogP: 2.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387139  Sterimol/B1: 2.17491  Sterimol/B2: 2.5678  Sterimol/B3: 3.29175
  Sterimol/B4: 6.41238  Sterimol/L: 14.9359 
 
 Surface and Volume Properties
  Accessible surface: 479.844  Positive charged surface: 311.631  Negative charged surface: 168.213  Volume: 243.5
  Hydrophobic surface: 352.469  Hydrophilic surface: 127.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.