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MMsINC code: MMs01650584

Type: Ionized
Formula: C₂₂H₁₆N₃O₂-

SMILES:

O=C([O-])c1cc(N\N=C\c2c3c([nH]c2-c2ccccc2)cccc3)ccc1

InChI:

InChI=1/C22H17N3O2/c26-22(27)16-9-6-10-17(13-16)25-23-14-19-18-11-4-5-12-20(18)24-21(19)15-7-2-1-3-8-15/h1-14,24-25H,(H,26,27)/p-1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7067 kcal/mol

Physical Properties
Molecular Weight: 354.389 g/mol	logS: -5.92184	SlogP: 3.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0282524	Sterimol/B1: 2.47076	Sterimol/B2: 3.34191	Sterimol/B3: 3.40037
Sterimol/B4: 10.9855	Sterimol/L: 16.6221

Surface and Volume Properties
Accessible surface: 626.011	Positive charged surface: 310.132	Negative charged surface: 310.186	Volume: 342.75
Hydrophobic surface: 480.59	Hydrophilic surface: 145.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01650583
ENAMINE-ZINC06047658