MMsINC Database Search


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MMsINC code: MMs02384490

Type: Ionized
Formula: C₈H₄N₂O₆-2

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(cc1N)C(=O)[O-]

InChI:

InChI=1/C8H6N2O6/c9-5-1-4(8(13)14)6(10(15)16)2-3(5)7(11)12/h1-2H,9H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1487 kcal/mol

Physical Properties
Molecular Weight: 224.128 g/mol	logS: -2.35569	SlogP: -2.096	Reactive groups: 0

Topological Properties
Globularity: 0.02742	Sterimol/B1: 2.66198	Sterimol/B2: 3.00048	Sterimol/B3: 3.01112
Sterimol/B4: 5.86401	Sterimol/L: 10.7962

Surface and Volume Properties
Accessible surface: 356.905	Positive charged surface: 116.017	Negative charged surface: 240.888	Volume: 163.875
Hydrophobic surface: 72.1678	Hydrophilic surface: 284.7372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02384489
NCID-ZINC04367270