MMsINC Database Search


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MMsINC code: MMs00480065

Type: Ionized
Formula: C₉H₆N₃O₂-

SMILES:

O=C([O-])C1=NN=C(C1)c1ncccc1

InChI:

InChI=1/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-4H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6933 kcal/mol

Physical Properties
Molecular Weight: 188.166 g/mol	logS: -1.50443	SlogP: -0.6197	Reactive groups: 0

Topological Properties
Globularity: 0.00999265	Sterimol/B1: 2.39183	Sterimol/B2: 2.39262	Sterimol/B3: 2.86928
Sterimol/B4: 4.84098	Sterimol/L: 12.9858

Surface and Volume Properties
Accessible surface: 368.416	Positive charged surface: 190.456	Negative charged surface: 177.961	Volume: 163.875
Hydrophobic surface: 199.404	Hydrophilic surface: 169.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00480064
AURORAFEINCHEMIE-ZINC06732083