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PUBCHEM-ZINC02757259

 MMsINC code: MMs02917784
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)CCCC(=O)NCc1ccncc1
InChI:   InChI=1/C11H14N2O3/c14-10(2-1-3-11(15)16)13-8-9-4-6-12-7-5-9/h4-7H,1-3,8H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2796 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: 0.0551439  Sterimol/B1: 2.43122  Sterimol/B2: 2.89442  Sterimol/B3: 3.44164
  Sterimol/B4: 4.81338  Sterimol/L: 16.1631 
 
 Surface and Volume Properties
  Accessible surface: 462.891  Positive charged surface: 332.774  Negative charged surface: 130.118  Volume: 214.125
  Hydrophobic surface: 295.757  Hydrophilic surface: 167.134
 
 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


MMs02917785
PUBCHEM-ZINC02757259