MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02190424

Type: Ionized
Formula: C₁₅H₁₁N₂O₆-

SMILES:

O(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O6/c1-23-13-5-3-2-4-12(13)16-14(18)10-7-6-9(17(21)22)8-11(10)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7116 kcal/mol

Physical Properties
Molecular Weight: 315.261 g/mol	logS: -4.42533	SlogP: 1.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0197728	Sterimol/B1: 2.36897	Sterimol/B2: 2.74449	Sterimol/B3: 3.30422
Sterimol/B4: 7.13118	Sterimol/L: 15.9573

Surface and Volume Properties
Accessible surface: 496.842	Positive charged surface: 236.299	Negative charged surface: 260.542	Volume: 269
Hydrophobic surface: 321.652	Hydrophilic surface: 175.19

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:

MMs02190423
NANOSIN-ZINC00190188