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PUBCHEM-ZINC01732096

 MMsINC code: MMs02819426
Type: Neutral
Formula: C9H12N2O2
SMILES:   O(C(C)C)C(=O)Nc1ncccc1
InChI:   InChI=1/C9H12N2O2/c1-7(2)13-9(12)11-8-5-3-4-6-10-8/h3-7H,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.37133  SlogP: 2.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529563  Sterimol/B1: 2.21771  Sterimol/B2: 3.08525  Sterimol/B3: 4.26371
  Sterimol/B4: 4.58832  Sterimol/L: 13.1727 
 
 Surface and Volume Properties
  Accessible surface: 400.84  Positive charged surface: 275.224  Negative charged surface: 125.616  Volume: 178
  Hydrophobic surface: 287.011  Hydrophilic surface: 113.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.