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PUBCHEM-ZINC00337861

 MMsINC code: MMs02658345
Type: Neutral
Formula: C10H10N4OS
SMILES:   S=C1N(C)C(=O)c2nccnc2N1CC=C
InChI:   InChI=1/C10H10N4OS/c1-3-6-14-8-7(11-4-5-12-8)9(15)13(2)10(14)16/h3-5H,1,6H2,2H3

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Potential Energy
Epot(MMFF94)=69.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.283 g/mol  logS: -1.64195  SlogP: 0.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090081  Sterimol/B1: 2.09467  Sterimol/B2: 2.94287  Sterimol/B3: 2.99949
  Sterimol/B4: 8.30512  Sterimol/L: 11.4234 
 
 Surface and Volume Properties
  Accessible surface: 409.191  Positive charged surface: 281.136  Negative charged surface: 128.055  Volume: 208.75
  Hydrophobic surface: 238.143  Hydrophilic surface: 171.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.