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MMsINC code: MMs02312569

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)c1c(cccc1NC(=O)N)C(O)=O

InChI:

InChI=1/C9H8N2O5/c10-9(16)11-5-3-1-2-4(7(12)13)6(5)8(14)15/h1-3H,(H,12,13)(H,14,15)(H3,10,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0385 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -1.47298	SlogP: 0.5736	Reactive groups: 0

Topological Properties
Globularity: 0.0348846	Sterimol/B1: 2.50314	Sterimol/B2: 2.55933	Sterimol/B3: 3.21566
Sterimol/B4: 7.27945	Sterimol/L: 12.5408

Surface and Volume Properties
Accessible surface: 392.769	Positive charged surface: 226.589	Negative charged surface: 166.18	Volume: 180.375
Hydrophobic surface: 112.309	Hydrophilic surface: 280.46

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02312570
NCID-ZINC01677584