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ENAMINE-ZINC03500688

 MMsINC code: MMs01476682
Type: Neutral
Formula: C12H12N4S
SMILES:   S(CC(C)=C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C12H12N4S/c1-8(2)7-17-12-15-14-11-13-9-5-3-4-6-10(9)16(11)12/h3-6H,1,7H2,2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=70.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.322 g/mol  logS: -4.41413  SlogP: 2.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442147  Sterimol/B1: 2.08901  Sterimol/B2: 3.74515  Sterimol/B3: 4.65788
  Sterimol/B4: 5.84701  Sterimol/L: 14.135 
 
 Surface and Volume Properties
  Accessible surface: 461.769  Positive charged surface: 255.852  Negative charged surface: 205.917  Volume: 230.875
  Hydrophobic surface: 298.391  Hydrophilic surface: 163.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.