MMsINC Database Search


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MMsINC code: MMs00287224

Type: Neutral
Formula: C₁₀H₇F₇N₂O

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)Nc1ncccc1C

InChI:

InChI=1/C10H7F7N2O/c1-5-3-2-4-18-6(5)19-7(20)8(11,12)9(13,14)10(15,16)17/h2-4H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6525 kcal/mol

Physical Properties
Molecular Weight: 304.165 g/mol	logS: -3.29023	SlogP: 4.42112	Reactive groups: 1

Topological Properties
Globularity: 0.0366623	Sterimol/B1: 1.969	Sterimol/B2: 2.99168	Sterimol/B3: 3.1742
Sterimol/B4: 6.7891	Sterimol/L: 13.4911

Surface and Volume Properties
Accessible surface: 440.713	Positive charged surface: 164.079	Negative charged surface: 276.635	Volume: 209.125
Hydrophobic surface: 202.027	Hydrophilic surface: 238.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.