MMsINC Database Search


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MMsINC code: MMs01230768

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)c1ccccc1C(O)=O)cccc2

InChI:

InChI=1/C16H12N2O4/c19-14-9-18(13-8-4-3-7-12(13)17-14)15(20)10-5-1-2-6-11(10)16(21)22/h1-8H,9H2,(H,17,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.785 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.56921	SlogP: 1.9837	Reactive groups: 0

Topological Properties
Globularity: 0.143358	Sterimol/B1: 2.24896	Sterimol/B2: 3.26985	Sterimol/B3: 4.91631
Sterimol/B4: 6.34284	Sterimol/L: 14.1177

Surface and Volume Properties
Accessible surface: 483.277	Positive charged surface: 272.494	Negative charged surface: 210.783	Volume: 260.625
Hydrophobic surface: 308.401	Hydrophilic surface: 174.876

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

MMs01230769
ENAMINE-ZINC00446486