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MMsINC code: MMs03914763

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

OC(=O)C(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H6N2O3/c12-7(9(13)14)8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H,10,11)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6825 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -1.93715	SlogP: 0.8302	Reactive groups: 0

Topological Properties
Globularity: 9.41298e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09785	Sterimol/B3: 3.46638
Sterimol/B4: 4.35405	Sterimol/L: 12.6558

Surface and Volume Properties
Accessible surface: 369.576	Positive charged surface: 196.349	Negative charged surface: 173.227	Volume: 162
Hydrophobic surface: 187.947	Hydrophilic surface: 181.629

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03914764
SIAL-ZINC02708152