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PUBCHEM-ZINC02686699

 MMsINC code: MMs02909986
Type: Neutral
Formula: C12H13N5OS
SMILES:   S=C(Nc1ccccc1)NNC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H13N5OS/c1-8-7-10(18)15-11(13-8)16-17-12(19)14-9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,17,19)(H2,13,15,16,18)

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Potential Energy
Epot(MMFF94)=61.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.336 g/mol  logS: -3.79862  SlogP: 0.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193137  Sterimol/B1: 2.36081  Sterimol/B2: 3.01337  Sterimol/B3: 3.16201
  Sterimol/B4: 6.39536  Sterimol/L: 16.0681 
 
 Surface and Volume Properties
  Accessible surface: 504.648  Positive charged surface: 273.254  Negative charged surface: 231.394  Volume: 246.875
  Hydrophobic surface: 304.222  Hydrophilic surface: 200.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.