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CHEMBLOCK-ZINC04171210

 MMsINC code: MMs00544688
Type: Neutral
Formula: C12H15N5S
SMILES:   S=C(Nc1n[nH]c2nc(cc(c12)C)C)NCC=C
InChI:   InChI=1/C12H15N5S/c1-4-5-13-12(18)15-11-9-7(2)6-8(3)14-10(9)16-17-11/h4,6H,1,5H2,2-3H3,(H3,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=65.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.353 g/mol  logS: -4.50127  SlogP: 2.04714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166876  Sterimol/B1: 2.2898  Sterimol/B2: 2.59751  Sterimol/B3: 2.88514
  Sterimol/B4: 6.97008  Sterimol/L: 16.6482 
 
 Surface and Volume Properties
  Accessible surface: 503.305  Positive charged surface: 308.284  Negative charged surface: 189.484  Volume: 248.625
  Hydrophobic surface: 296.134  Hydrophilic surface: 207.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.