MMsINC Database Search


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MMsINC code: MMs01230737

Type: Ionized
Formula: C₂₂H₁₅N₂O₂-

SMILES:

O=C([O-])c1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-22(26)20-15-24(19-9-5-2-6-10-19)23-21(20)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2849 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -6.5902	SlogP: 3.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0135291	Sterimol/B1: 2.69842	Sterimol/B2: 3.09914	Sterimol/B3: 4.10713
Sterimol/B4: 7.30556	Sterimol/L: 19.0525

Surface and Volume Properties
Accessible surface: 604.717	Positive charged surface: 287.287	Negative charged surface: 312.314	Volume: 331.375
Hydrophobic surface: 492.692	Hydrophilic surface: 112.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01230736
ENAMINE-ZINC00445595