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IFLAB-ZINC00145045

 MMsINC code: MMs01975408
Type: Neutral
Formula: C12H14N4OS
SMILES:   Sc1nnc(n1\N=C(/C)\c1ccccc1O)CC
InChI:   InChI=1/C12H14N4OS/c1-3-11-13-14-12(18)16(11)15-8(2)9-6-4-5-7-10(9)17/h4-7,17H,3H2,1-2H3,(H,14,18)/b15-8+

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Potential Energy
Epot(MMFF94)=91.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.64252  SlogP: 2.10707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222974  Sterimol/B1: 2.39769  Sterimol/B2: 3.4863  Sterimol/B3: 4.36062
  Sterimol/B4: 7.90011  Sterimol/L: 12.7556 
 
 Surface and Volume Properties
  Accessible surface: 471.192  Positive charged surface: 257.372  Negative charged surface: 213.821  Volume: 244.5
  Hydrophobic surface: 310.871  Hydrophilic surface: 160.321
 
 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.