MMsINC Database Search


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MMsINC code: MMs02951026

Type: Ionized
Formula: C₁₉H₁₂FN₂O₂-

SMILES:

Fc1cc(ccc1)/C(=C/c1c2c(n(c1)CC(=O)[O-])cccc2)/C#N

InChI:

InChI=1/C19H13FN2O2/c20-16-5-3-4-13(9-16)14(10-21)8-15-11-22(12-19(23)24)18-7-2-1-6-17(15)18/h1-9,11H,12H2,(H,23,24)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3387 kcal/mol

Physical Properties
Molecular Weight: 319.315 g/mol	logS: -4.7543	SlogP: 2.86088	Reactive groups: 0

Topological Properties
Globularity: 0.0808382	Sterimol/B1: 2.56684	Sterimol/B2: 4.10701	Sterimol/B3: 4.27591
Sterimol/B4: 8.02243	Sterimol/L: 15.6487

Surface and Volume Properties
Accessible surface: 559.613	Positive charged surface: 242.617	Negative charged surface: 311.028	Volume: 295.125
Hydrophobic surface: 407.852	Hydrophilic surface: 151.761

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

search links for this molecule:

Parent related molecule:

MMs02951025
PUBCHEM-ZINC02877359