MMsINC Database Search


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MMsINC code: MMs01667709

Type: Ionized
Formula: C₁₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C19H12N2O2/c20-12-14-7-5-13(6-8-14)9-10-15-11-17(19(22)23)16-3-1-2-4-18(16)21-15/h1-11H,(H,22,23)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8632 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -4.9544	SlogP: 2.64038	Reactive groups: 0

Topological Properties
Globularity: 0.0146534	Sterimol/B1: 2.6513	Sterimol/B2: 3.05606	Sterimol/B3: 3.54584
Sterimol/B4: 6.83481	Sterimol/L: 18.2771

Surface and Volume Properties
Accessible surface: 551.746	Positive charged surface: 255.542	Negative charged surface: 290.625	Volume: 285.125
Hydrophobic surface: 368.567	Hydrophilic surface: 183.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01667708
ENAMINE-ZINC06530291