MMsINC Database Search


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MMsINC code: MMs00832530

Type: Ionized
Formula: C₁₁H₈N₃O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1=NN=CC1

InChI:

InChI=1/C11H9N3O3/c15-10(9-5-6-12-14-9)13-8-4-2-1-3-7(8)11(16)17/h1-4,6H,5H2,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0461 kcal/mol

Physical Properties
Molecular Weight: 230.203 g/mol	logS: -2.51294	SlogP: -0.1809	Reactive groups: 0

Topological Properties
Globularity: 0.0324202	Sterimol/B1: 3.04773	Sterimol/B2: 3.26841	Sterimol/B3: 3.93209
Sterimol/B4: 5.40915	Sterimol/L: 13.3023

Surface and Volume Properties
Accessible surface: 413.291	Positive charged surface: 199.435	Negative charged surface: 213.856	Volume: 200.625
Hydrophobic surface: 216.132	Hydrophilic surface: 197.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00832529
CHEMDIV-ZINC00098318