MMsINC Database Search


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MMsINC code: MMs02847627

Type: Ionized
Formula: C₁₃H₈N₃O₅-

SMILES:

O=C(Nc1ncccc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9N3O5/c17-12(8-3-5-9(6-4-8)16(20)21)15-11-10(13(18)19)2-1-7-14-11/h1-7H,(H,18,19)(H,14,15,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4336 kcal/mol

Physical Properties
Molecular Weight: 286.223 g/mol	logS: -3.42807	SlogP: 0.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0284093	Sterimol/B1: 2.89757	Sterimol/B2: 2.92864	Sterimol/B3: 3.76697
Sterimol/B4: 5.37062	Sterimol/L: 15.4778

Surface and Volume Properties
Accessible surface: 472.309	Positive charged surface: 211.867	Negative charged surface: 260.442	Volume: 236.75
Hydrophobic surface: 260.977	Hydrophilic surface: 211.332

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:

MMs02847626
PUBCHEM-ZINC02008328