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MMsINC code: MMs00552521

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C/1Nc2c(cccc2C)\C\1=N\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H12N2O3/c1-9-3-2-4-12-13(9)18-15(19)14(12)17-11-7-5-10(6-8-11)16(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7659 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.08922	SlogP: 2.76612	Reactive groups: 0

Topological Properties
Globularity: 0.0246163	Sterimol/B1: 2.3225	Sterimol/B2: 2.55595	Sterimol/B3: 3.28307
Sterimol/B4: 6.11017	Sterimol/L: 15.6773

Surface and Volume Properties
Accessible surface: 493.891	Positive charged surface: 286.336	Negative charged surface: 207.555	Volume: 256.375
Hydrophobic surface: 331.468	Hydrophilic surface: 162.423

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

MMs00552522
CHEMBLOCK-ZINC04474189