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MMsINC code: MMs01222955

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C9H8N2O5/c12-8(13)5-10-9(14)6-2-1-3-7(4-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4283 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -2.31708	SlogP: 0.4092	Reactive groups: 0

Topological Properties
Globularity: 0.00623055	Sterimol/B1: 2.37333	Sterimol/B2: 2.37677	Sterimol/B3: 2.56348
Sterimol/B4: 5.95131	Sterimol/L: 14.649

Surface and Volume Properties
Accessible surface: 405.889	Positive charged surface: 185.353	Negative charged surface: 220.537	Volume: 182.75
Hydrophobic surface: 174.777	Hydrophilic surface: 231.112

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01222956
ENAMINE-ZINC00070805