MMsINC Database Search


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

MMsINC code: MMs00448492

Type: Ionized
Formula: C₁₄H₈N₃O₄-

SMILES:

O=C([O-])c1cc2[nH]c(nc2cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H9N3O4/c18-14(19)9-4-5-11-12(7-9)16-13(15-11)8-2-1-3-10(6-8)17(20)21/h1-7H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3343 kcal/mol

Physical Properties
Molecular Weight: 282.235 g/mol	logS: -5.51032	SlogP: 1.5016	Reactive groups: 0

Topological Properties
Globularity: 1.46378e-06	Sterimol/B1: 2.09851	Sterimol/B2: 2.10345	Sterimol/B3: 2.49417
Sterimol/B4: 6.48401	Sterimol/L: 16.3628

Surface and Volume Properties
Accessible surface: 476.182	Positive charged surface: 190.893	Negative charged surface: 285.289	Volume: 241
Hydrophobic surface: 269.443	Hydrophilic surface: 206.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00448491
AURORAFEINCHEMIE-ZINC01471021