MMsINC Database Search


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MMsINC code: MMs02527314

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1cc(Nc2ncc(c3c2cccc3)C(O)=O)ccc1

InChI:

InChI=1/C17H14N2O3/c1-22-12-6-4-5-11(9-12)19-16-14-8-3-2-7-13(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)=100.224 kcal/mol

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

Topological Properties
Globularity: 0.0282679	Sterimol/B1: 1.99136	Sterimol/B2: 3.65353	Sterimol/B3: 4.24551
Sterimol/B4: 6.59362	Sterimol/L: 14.6176

Surface and Volume Properties
Accessible surface: 517.487	Positive charged surface: 329.514	Negative charged surface: 177.725	Volume: 274.25
Hydrophobic surface: 398.641	Hydrophilic surface: 118.846

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

MMs02527315
NIH-ZINC04034403