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MMsINC code: MMs03916372

Type: Ionized
Formula: C₁₀H₈N₂O₆-2

SMILES:

O=C([O-])C(C(N)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/p-2/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8545 kcal/mol

Physical Properties
Molecular Weight: 252.182 g/mol	logS: -2.28864	SlogP: -2.4945	Reactive groups: 0

Topological Properties
Globularity: 0.134926	Sterimol/B1: 2.48474	Sterimol/B2: 3.3794	Sterimol/B3: 4.55547
Sterimol/B4: 5.06105	Sterimol/L: 13.0016

Surface and Volume Properties
Accessible surface: 413.07	Positive charged surface: 143.488	Negative charged surface: 269.582	Volume: 200.375
Hydrophobic surface: 147.605	Hydrophilic surface: 265.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03916371
SIAL-ZINC04517598