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ASINEX-ZINC04942659

 MMsINC code: MMs00406933
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)CCCCc1nc2c(n1C)cccc2
InChI:   InChI=1/C13H16N2O2/c1-15-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.84674  SlogP: 2.72987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537406  Sterimol/B1: 2.13488  Sterimol/B2: 3.15997  Sterimol/B3: 3.29975
  Sterimol/B4: 6.63955  Sterimol/L: 16.0808 
 
 Surface and Volume Properties
  Accessible surface: 477.245  Positive charged surface: 321.959  Negative charged surface: 155.286  Volume: 232.375
  Hydrophobic surface: 353.583  Hydrophilic surface: 123.662
 
 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


MMs00406934
ASINEX-ZINC04942659