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PUBCHEM-ZINC06861333

 MMsINC code: MMs03880199
Type: Neutral
Formula: C12H13N5OS
SMILES:   s1ccc(C)c1C1n2ncnc2NC(=C)C1C(=O)N
InChI:   InChI=1/C12H13N5OS/c1-6-3-4-19-10(6)9-8(11(13)18)7(2)16-12-14-5-15-17(9)12/h3-5,8-9H,2H2,1H3,(H2,13,18)(H,14,15,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=65.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.336 g/mol  logS: -2.75629  SlogP: 1.37362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256763  Sterimol/B1: 2.51683  Sterimol/B2: 3.47558  Sterimol/B3: 5.80883
  Sterimol/B4: 6.95693  Sterimol/L: 11.0975 
 
 Surface and Volume Properties
  Accessible surface: 447.02  Positive charged surface: 271.86  Negative charged surface: 175.159  Volume: 243.125
  Hydrophobic surface: 242.616  Hydrophilic surface: 204.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.