MMsINC Database Search


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MMsINC code: MMs00141189

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(Cc1nc2c(n1C)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H14N2O3/c1-18-14-5-3-2-4-13(14)17-15(18)10-21-12-8-6-11(7-9-12)16(19)20/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0123 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.31809	SlogP: 3.4761	Reactive groups: 0

Topological Properties
Globularity: 0.0562511	Sterimol/B1: 2.16636	Sterimol/B2: 3.48418	Sterimol/B3: 3.72814
Sterimol/B4: 6.54266	Sterimol/L: 17.5398

Surface and Volume Properties
Accessible surface: 523.353	Positive charged surface: 313.809	Negative charged surface: 209.544	Volume: 265.25
Hydrophobic surface: 390.769	Hydrophilic surface: 132.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00141190
ASINEX-ZINC00615474