MMsINC Database Search


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MMsINC code: MMs03217637

Type: Ionized
Formula: C₁₀H₅N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])cc2c1nccc2

InChI:

InChI=1/C10H6N2O4/c13-10(14)8-5-7(12(15)16)4-6-2-1-3-11-9(6)8/h1-5H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0798 kcal/mol

Physical Properties
Molecular Weight: 217.16 g/mol	logS: -2.9935	SlogP: 0.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0230536	Sterimol/B1: 2.94545	Sterimol/B2: 2.94816	Sterimol/B3: 3.40123
Sterimol/B4: 6.17042	Sterimol/L: 11.4098

Surface and Volume Properties
Accessible surface: 376.195	Positive charged surface: 144.53	Negative charged surface: 226.911	Volume: 177.625
Hydrophobic surface: 191.905	Hydrophilic surface: 184.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03217636
PUBCHEM-ZINC05162168