MMsINC Database Search


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MMsINC code: MMs01733259

Type: Ionized
Formula: C₁₄H₁₀N₃O₃-

SMILES:

O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C14H11N3O3/c18-13(12-3-1-2-8-15-12)17-16-9-10-4-6-11(7-5-10)14(19)20/h1-9H,(H,17,18)(H,19,20)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0595 kcal/mol

Physical Properties
Molecular Weight: 268.252 g/mol	logS: -2.66278	SlogP: 0.209	Reactive groups: 0

Topological Properties
Globularity: 1.61055e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10083	Sterimol/B3: 3.4166
Sterimol/B4: 4.6756	Sterimol/L: 17.6488

Surface and Volume Properties
Accessible surface: 508.583	Positive charged surface: 264.871	Negative charged surface: 243.712	Volume: 244.375
Hydrophobic surface: 321.153	Hydrophilic surface: 187.43

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:

MMs01733258
IBS-ZINC00232290