MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00410944

Type: Ionized
Formula: C₁₇H₁₂N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)\C=C/C(=O)[O-]

InChI:

InChI=1/C17H13N3O3/c21-16(8-9-17(22)23)18-13-6-4-12(5-7-13)14-11-20-10-2-1-3-15(20)19-14/h1-11H,(H,18,21)(H,22,23)/p-1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1868 kcal/mol

Physical Properties
Molecular Weight: 306.301 g/mol	logS: -3.9751	SlogP: 1.2922	Reactive groups: 0

Topological Properties
Globularity: 7.54449e-06	Sterimol/B1: 2.10292	Sterimol/B2: 2.12139	Sterimol/B3: 3.50642
Sterimol/B4: 5.02135	Sterimol/L: 18.1195

Surface and Volume Properties
Accessible surface: 536.095	Positive charged surface: 261.1	Negative charged surface: 274.995	Volume: 284.125
Hydrophobic surface: 374.986	Hydrophilic surface: 161.109

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:

MMs00410943
ASINEX-ZINC04949842