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MMsINC code: MMs02204308

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(=O)NO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6124 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -1.89877	SlogP: -1.506	Reactive groups: 0

Topological Properties
Globularity: 9.29259e-08	Sterimol/B1: 2.09724	Sterimol/B2: 2.0979	Sterimol/B3: 3.54161
Sterimol/B4: 5.81201	Sterimol/L: 13.2241

Surface and Volume Properties
Accessible surface: 390.354	Positive charged surface: 177.981	Negative charged surface: 212.373	Volume: 181.75
Hydrophobic surface: 153.263	Hydrophilic surface: 237.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02204307
NANOSIN-ZINC04244491