MMsINC Database Search


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MMsINC code: MMs00118455

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1ccccc1C(=O)NNC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12N2O5/c18-12-8-4-3-7-11(12)14(20)17-16-13(19)9-5-1-2-6-10(9)15(21)22/h1-8,18H,(H,16,19)(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0042 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.19085	SlogP: 1.1652	Reactive groups: 0

Topological Properties
Globularity: 0.0407118	Sterimol/B1: 2.26584	Sterimol/B2: 2.47379	Sterimol/B3: 4.13532
Sterimol/B4: 6.93239	Sterimol/L: 16.357

Surface and Volume Properties
Accessible surface: 522.152	Positive charged surface: 283.858	Negative charged surface: 238.293	Volume: 262.75
Hydrophobic surface: 315.974	Hydrophilic surface: 206.178

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00118456
ASINEX-ZINC00322007