MMsINC Database Search


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

MMsINC code: MMs00710433

Type: Ionized
Formula: C₁₄H₈N₃O₇-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c
1

InChI:

InChI=1/C14H9N3O7/c18-13(15-10-3-1-2-8(4-10)14(19)20)9-5-11(16(21)22)7-12(6-9)17(23)24/h1-7H,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4986 kcal/mol

Physical Properties
Molecular Weight: 330.232 g/mol	logS: -5.16518	SlogP: 1.1188	Reactive groups: 0

Topological Properties
Globularity: 0.0421148	Sterimol/B1: 2.30238	Sterimol/B2: 3.64021	Sterimol/B3: 4.28638
Sterimol/B4: 6.38669	Sterimol/L: 16.0263

Surface and Volume Properties
Accessible surface: 523.168	Positive charged surface: 170.059	Negative charged surface: 353.108	Volume: 265.125
Hydrophobic surface: 231.111	Hydrophilic surface: 292.057

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

MMs00710432
CHEMBRIDGE-ZINC02485380