MMsINC Database Search


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MMsINC code: MMs00103085

Type: Ionized
Formula: C₂₁H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc(c3c(n2)cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C21H15N3O2/c25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14/h1-13H,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8934 kcal/mol

Physical Properties
Molecular Weight: 340.362 g/mol	logS: -6.98151	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0305299	Sterimol/B1: 2.16281	Sterimol/B2: 3.45055	Sterimol/B3: 3.49968
Sterimol/B4: 9.03276	Sterimol/L: 17.7082

Surface and Volume Properties
Accessible surface: 590.723	Positive charged surface: 300.614	Negative charged surface: 284.462	Volume: 324.75
Hydrophobic surface: 451.158	Hydrophilic surface: 139.565

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:

MMs00103084
ASINEX-ZINC00266144