MMsINC Database Search


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MMsINC code: MMs02252577

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

O=C(N(O)c1ccccc1C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H10N2O6/c17-13(9-5-1-4-8-12(9)16(21)22)15(20)11-7-3-2-6-10(11)14(18)19/h1-8,20H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0687 kcal/mol

Physical Properties
Molecular Weight: 301.234 g/mol	logS: -4.17834	SlogP: 0.9943	Reactive groups: 0

Topological Properties
Globularity: 0.0301332	Sterimol/B1: 2.94375	Sterimol/B2: 3.3147	Sterimol/B3: 4.17636
Sterimol/B4: 5.78133	Sterimol/L: 14.2789

Surface and Volume Properties
Accessible surface: 479.666	Positive charged surface: 186.075	Negative charged surface: 293.591	Volume: 249.25
Hydrophobic surface: 292.93	Hydrophilic surface: 186.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02252576
NCID-ZINC01599210