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PUBCHEM-ZINC05720808

 MMsINC code: MMs03358470
Type: Neutral
Formula: C12H16N2O2
SMILES:   OC(=O)c1cccnc1N1CC(CCC1)C
InChI:   InChI=1/C12H16N2O2/c1-9-4-3-7-14(8-9)11-10(12(15)16)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.29073  SlogP: 2.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214941  Sterimol/B1: 2.49685  Sterimol/B2: 4.1664  Sterimol/B3: 5.52802
  Sterimol/B4: 5.84959  Sterimol/L: 11.9514 
 
 Surface and Volume Properties
  Accessible surface: 430.615  Positive charged surface: 326.497  Negative charged surface: 104.119  Volume: 218.5
  Hydrophobic surface: 317.505  Hydrophilic surface: 113.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03358471
PUBCHEM-ZINC05720808