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ASINEX-ZINC00065345

 MMsINC code: MMs00068029
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1cc(nc1NC(=O)Nc1ccccc1)C
InChI:   InChI=1/C11H11N3OS/c1-8-7-16-11(12-8)14-10(15)13-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=37.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -3.03681  SlogP: 3.09552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147907  Sterimol/B1: 2.54416  Sterimol/B2: 2.63791  Sterimol/B3: 3.45785
  Sterimol/B4: 4.28894  Sterimol/L: 15.3998 
 
 Surface and Volume Properties
  Accessible surface: 455.136  Positive charged surface: 258.871  Negative charged surface: 196.265  Volume: 213
  Hydrophobic surface: 362.23  Hydrophilic surface: 92.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.