MMsINC Database Search


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MMsINC code: MMs02243182

Type: Neutral
Formula: C₁₂H₆N₂O₄

SMILES:

O=C1c2cc([nH]c2-c2c(nccc2)C1=O)C(O)=O

InChI:

InChI=1/C12H6N2O4/c15-10-6-4-7(12(17)18)14-8(6)5-2-1-3-13-9(5)11(10)16/h1-4,14H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8896 kcal/mol

Physical Properties
Molecular Weight: 242.19 g/mol	logS: -1.99904	SlogP: 1.1539	Reactive groups: 0

Topological Properties
Globularity: 0.00745661	Sterimol/B1: 2.27806	Sterimol/B2: 2.48081	Sterimol/B3: 2.64849
Sterimol/B4: 7.08969	Sterimol/L: 12.969

Surface and Volume Properties
Accessible surface: 410.278	Positive charged surface: 207.38	Negative charged surface: 202.898	Volume: 199.5
Hydrophobic surface: 166.751	Hydrophilic surface: 243.527

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02243183
NCID-ZINC01587291