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ASINEX-ZINC04298522

 MMsINC code: MMs00323332
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)CCCNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c17-13(15-7-3-6-14(18)19)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,16H,3,6-8H2,(H,15,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.96191  SlogP: 1.69137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459496  Sterimol/B1: 2.5248  Sterimol/B2: 3.10833  Sterimol/B3: 3.40645
  Sterimol/B4: 6.84621  Sterimol/L: 17.1591 
 
 Surface and Volume Properties
  Accessible surface: 516.477  Positive charged surface: 328.531  Negative charged surface: 184.336  Volume: 249.125
  Hydrophobic surface: 327.564  Hydrophilic surface: 188.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00323333
ASINEX-ZINC04298522