MMsINC Database Search


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MMsINC code: MMs00767719

Type: Ionized
Formula: C₁₇H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)14-8-6-12(7-9-14)11-19-20-15-5-1-3-13-4-2-10-18-16(13)15/h1-11,20H,(H,21,22)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6668 kcal/mol

Physical Properties
Molecular Weight: 290.302 g/mol	logS: -3.8253	SlogP: 2.0443	Reactive groups: 0

Topological Properties
Globularity: 1.78943e-08	Sterimol/B1: 2.09727	Sterimol/B2: 2.09832	Sterimol/B3: 2.56704
Sterimol/B4: 7.27949	Sterimol/L: 17.8128

Surface and Volume Properties
Accessible surface: 532.481	Positive charged surface: 286.09	Negative charged surface: 241.106	Volume: 274.375
Hydrophobic surface: 393.083	Hydrophilic surface: 139.398

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:

MMs00767718
CHEMBRIDGE-ZINC04302293