MMsINC Database Search


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MMsINC code: MMs00848728

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(O)=O)cc1

InChI:

InChI=1/C17H14N2O3/c1-22-12-8-6-11(7-9-12)19-16-14-5-3-2-4-13(14)15(10-18-16)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4813 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.95598	SlogP: 3.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0267183	Sterimol/B1: 2.54265	Sterimol/B2: 3.42722	Sterimol/B3: 4.77382
Sterimol/B4: 6.10972	Sterimol/L: 15.8197

Surface and Volume Properties
Accessible surface: 515.714	Positive charged surface: 329.012	Negative charged surface: 175.612	Volume: 274.875
Hydrophobic surface: 396.187	Hydrophilic surface: 119.527

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

MMs00848729
CHEMDIV-ZINC00269747