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OTAVA-ZINC05548669

 MMsINC code: MMs02599569
Type: Neutral
Formula: C12H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)C(C)C
InChI:   InChI=1/C12H14N4OS/c1-8(2)11-14-15-12(18)16(11)13-7-9-3-5-10(17)6-4-9/h3-8,17H,1-2H3,(H,15,18)/b13-7+

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Potential Energy
Epot(MMFF94)=69.0535 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: 0.135023  Sterimol/B1: 2.41722  Sterimol/B2: 3.08365  Sterimol/B3: 5.24031
  Sterimol/B4: 7.40681  Sterimol/L: 13.8807 
 
 Surface and Volume Properties
  Accessible surface: 504.784  Positive charged surface: 276.231  Negative charged surface: 228.553  Volume: 246.75
  Hydrophobic surface: 300.689  Hydrophilic surface: 204.095
 
 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.