MMsINC Database Search


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MMsINC code: MMs00547420

Type: Ionized
Formula: C₈H₇N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])cc(C)c1N

InChI:

InChI=1/C8H8N2O4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,9H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8773 kcal/mol

Physical Properties
Molecular Weight: 195.154 g/mol	logS: -2.28631	SlogP: -0.15108	Reactive groups: 0

Topological Properties
Globularity: 0.018084	Sterimol/B1: 2.37884	Sterimol/B2: 2.38018	Sterimol/B3: 2.44234
Sterimol/B4: 7.74058	Sterimol/L: 10.1885

Surface and Volume Properties
Accessible surface: 350.796	Positive charged surface: 145.45	Negative charged surface: 205.346	Volume: 161
Hydrophobic surface: 150.539	Hydrophilic surface: 200.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00547419
CHEMBLOCK-ZINC04342484