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AURORAFEINCHEMIE-ZINC03958401

 MMsINC code: MMs00459611
Type: Neutral
Formula: C17H14N2O3
SMILES:   OC=1c2c(N(C(=O)C=1NC(=O)C)c1ccccc1)cccc2
InChI:   InChI=1/C17H14N2O3/c1-11(20)18-15-16(21)13-9-5-6-10-14(13)19(17(15)22)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -3.85262  SlogP: 2.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965405  Sterimol/B1: 2.70957  Sterimol/B2: 3.37977  Sterimol/B3: 3.89469
  Sterimol/B4: 8.61017  Sterimol/L: 13.2091 
 
 Surface and Volume Properties
  Accessible surface: 509.3  Positive charged surface: 293.172  Negative charged surface: 216.128  Volume: 273.875
  Hydrophobic surface: 408.846  Hydrophilic surface: 100.454
 
 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: no related molecules available.