MMsINC Database Search


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MMsINC code: MMs01777723

Type: Ionized
Formula: C₁₀H₈N₃O₄-

SMILES:

O=C(NNC(=O)\C=C\C(=O)[O-])c1ncccc1

InChI:

InChI=1/C10H9N3O4/c14-8(4-5-9(15)16)12-13-10(17)7-3-1-2-6-11-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0373 kcal/mol

Physical Properties
Molecular Weight: 234.191 g/mol	logS: -1.47239	SlogP: -1.8513	Reactive groups: 0

Topological Properties
Globularity: 1.31113e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09787	Sterimol/B3: 3.40414
Sterimol/B4: 4.68029	Sterimol/L: 16.1781

Surface and Volume Properties
Accessible surface: 447.259	Positive charged surface: 220.736	Negative charged surface: 226.523	Volume: 201.875
Hydrophobic surface: 205.613	Hydrophilic surface: 241.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01777722
IBS-ZINC01827277