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CHEMBRIDGE-ZINC02156046

 MMsINC code: MMs00703208
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)CCCC(=O)NCc1cccnc1
InChI:   InChI=1/C11H14N2O3/c14-10(4-1-5-11(15)16)13-8-9-3-2-6-12-7-9/h2-3,6-7H,1,4-5,8H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.23432  SlogP: 1.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512788  Sterimol/B1: 2.19281  Sterimol/B2: 2.83469  Sterimol/B3: 3.84843
  Sterimol/B4: 4.48911  Sterimol/L: 16.7189 
 
 Surface and Volume Properties
  Accessible surface: 463.914  Positive charged surface: 326.469  Negative charged surface: 137.445  Volume: 213.5
  Hydrophobic surface: 296.475  Hydrophilic surface: 167.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00703209
CHEMBRIDGE-ZINC02156046