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PUBCHEM-ZINC05649707

 MMsINC code: MMs03335773
Type: Neutral
Formula: C18H16N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/t11-,12+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -2.51599  SlogP: 2.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854289  Sterimol/B1: 2.54361  Sterimol/B2: 3.28494  Sterimol/B3: 4.825
  Sterimol/B4: 7.72064  Sterimol/L: 14.1431 
 
 Surface and Volume Properties
  Accessible surface: 523.812  Positive charged surface: 338.803  Negative charged surface: 179.525  Volume: 286.75
  Hydrophobic surface: 381.223  Hydrophilic surface: 142.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03335774
PUBCHEM-ZINC05649707