MMsINC Database Search


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MMsINC code: MMs00520195

Type: Neutral
Formula: C₁₂H₅F₃N₂O

SMILES:

Fc1c(F)c2N3C(=NC(=O)c2cc1F)C=CC=C3

InChI:

InChI=1/C12H5F3N2O/c13-7-5-6-11(10(15)9(7)14)17-4-2-1-3-8(17)16-12(6)18/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7464 kcal/mol

Physical Properties
Molecular Weight: 250.179 g/mol	logS: -3.89763	SlogP: 2.5461	Reactive groups: 0

Topological Properties
Globularity: 1.10457e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 4.05077
Sterimol/B4: 5.144	Sterimol/L: 12.3276

Surface and Volume Properties
Accessible surface: 381.894	Positive charged surface: 157.855	Negative charged surface: 224.039	Volume: 191.75
Hydrophobic surface: 311.992	Hydrophilic surface: 69.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.