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OTAVA-ZINC05548649

 MMsINC code: MMs02599557
Type: Neutral
Formula: C12H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)C(C)C
InChI:   InChI=1/C12H14N4OS/c1-8(2)11-14-15-12(18)16(11)13-7-9-5-3-4-6-10(9)17/h3-8,17H,1-2H3,(H,15,18)/b13-7+

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Potential Energy
Epot(MMFF94)=79.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.53813  SlogP: 2.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175318  Sterimol/B1: 2.44058  Sterimol/B2: 3.11305  Sterimol/B3: 5.2176
  Sterimol/B4: 7.35648  Sterimol/L: 13.1653 
 
 Surface and Volume Properties
  Accessible surface: 497.018  Positive charged surface: 275.169  Negative charged surface: 221.849  Volume: 246.125
  Hydrophobic surface: 315.057  Hydrophilic surface: 181.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.