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ASINEX-ZINC00343682

 MMsINC code: MMs00121522
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)c1cnc(nc1)C(C)(C)C
InChI:   InChI=1/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.85474  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109451  Sterimol/B1: 2.37516  Sterimol/B2: 3.12211  Sterimol/B3: 4.14319
  Sterimol/B4: 4.87408  Sterimol/L: 11.7699 
 
 Surface and Volume Properties
  Accessible surface: 378.23  Positive charged surface: 272.362  Negative charged surface: 105.868  Volume: 177.375
  Hydrophobic surface: 220.989  Hydrophilic surface: 157.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00121523
ASINEX-ZINC00343682