MMsINC Database Search


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MMsINC code: MMs02323882

Type: Ionized
Formula: C₉H₅N₂O₄-

SMILES:

O=C([O-])c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0977 kcal/mol

Physical Properties
Molecular Weight: 205.149 g/mol	logS: -2.69486	SlogP: 0.4396	Reactive groups: 0

Topological Properties
Globularity: 4.51684e-08	Sterimol/B1: 2.09732	Sterimol/B2: 2.09743	Sterimol/B3: 3.34555
Sterimol/B4: 5.72537	Sterimol/L: 11.647

Surface and Volume Properties
Accessible surface: 363.939	Positive charged surface: 130.579	Negative charged surface: 227.549	Volume: 164
Hydrophobic surface: 137.683	Hydrophilic surface: 226.256

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:

MMs02323881
NCID-ZINC01692074