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MMsINC code: MMs02382091

Type: Neutral
Formula: C₉H₈N₂O₅

SMILES:

OC(=O)/C(=N/O)/Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H8N2O5/c12-9(13)8(10-14)5-6-1-3-7(4-2-6)11(15)16/h1-4,14H,5H2,(H,12,13)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.447 kcal/mol

Physical Properties
Molecular Weight: 224.172 g/mol	logS: -2.35255	SlogP: 1.05207	Reactive groups: 0

Topological Properties
Globularity: 0.137642	Sterimol/B1: 2.83535	Sterimol/B2: 2.87039	Sterimol/B3: 3.96189
Sterimol/B4: 4.76254	Sterimol/L: 12.267

Surface and Volume Properties
Accessible surface: 398.366	Positive charged surface: 201.626	Negative charged surface: 196.74	Volume: 185.25
Hydrophobic surface: 165.402	Hydrophilic surface: 232.964

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02382092
NCID-ZINC03953895