MMsINC Database Search


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MMsINC code: MMs01955613

Type: Ionized
Formula: C₁₇H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(N\N=C\c2c3c(ncc2)cccc3)cc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)12-5-7-14(8-6-12)20-19-11-13-9-10-18-16-4-2-1-3-15(13)16/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)=80.3471 kcal/mol

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

Topological Properties
Globularity: 0.0138394	Sterimol/B1: 2.097	Sterimol/B2: 2.70176	Sterimol/B3: 3.19368
Sterimol/B4: 7.28531	Sterimol/L: 16.2826

Surface and Volume Properties
Accessible surface: 524.207	Positive charged surface: 280.45	Negative charged surface: 238.025	Volume: 273.75
Hydrophobic surface: 376.146	Hydrophilic surface: 148.061

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:

MMs01955612
IBS-ZINC05556552