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NIH-ZINC04217696

 MMsINC code: MMs02533667
Type: Neutral
Formula: C12H16N2O2
SMILES:   OC(=O)c1cccnc1N1CCC(CC1)C
InChI:   InChI=1/C12H16N2O2/c1-9-4-7-14(8-5-9)11-10(12(15)16)3-2-6-13-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.60418  SlogP: 2.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124366  Sterimol/B1: 3.59058  Sterimol/B2: 3.64302  Sterimol/B3: 4.81377
  Sterimol/B4: 4.9918  Sterimol/L: 12.76 
 
 Surface and Volume Properties
  Accessible surface: 431.512  Positive charged surface: 326.893  Negative charged surface: 104.619  Volume: 218.375
  Hydrophobic surface: 316.107  Hydrophilic surface: 115.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02533668
NIH-ZINC04217696