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PUBCHEM-ZINC06545433

 MMsINC code: MMs03788908
Type: Neutral
Formula: C12H16N2O2
SMILES:   OC(=O)C1N(CCC1)C(C)c1cccnc1
InChI:   InChI=1/C12H16N2O2/c1-9(10-4-2-6-13-8-10)14-7-3-5-11(14)12(15)16/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,15,16)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -0.87362  SlogP: 1.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171992  Sterimol/B1: 2.39712  Sterimol/B2: 2.56434  Sterimol/B3: 4.23295
  Sterimol/B4: 6.61406  Sterimol/L: 11.884 
 
 Surface and Volume Properties
  Accessible surface: 412.881  Positive charged surface: 295.668  Negative charged surface: 117.213  Volume: 215
  Hydrophobic surface: 306.919  Hydrophilic surface: 105.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.