MMsINC Database Search


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MMsINC code: MMs01222956

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

O=C(NCC(=O)[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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.113 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -2.57753	SlogP: -0.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0161182	Sterimol/B1: 2.42049	Sterimol/B2: 2.5683	Sterimol/B3: 2.62021
Sterimol/B4: 6.03144	Sterimol/L: 14.3761

Surface and Volume Properties
Accessible surface: 404.281	Positive charged surface: 167.75	Negative charged surface: 236.532	Volume: 182.625
Hydrophobic surface: 182.524	Hydrophilic surface: 221.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01222955
ENAMINE-ZINC00070805