MMsINC Database Search


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MMsINC code: MMs00897207

Type: Neutral
Formula: C₂₀H₁₂F₂N₂

SMILES:

Fc1cc(ccc1)-c1nc2c(nc1-c1cc(F)ccc1)cccc2

InChI:

InChI=1/C20H12F2N2/c21-15-7-3-5-13(11-15)19-20(14-6-4-8-16(22)12-14)24-18-10-2-1-9-17(18)23-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.423 kcal/mol

Physical Properties
Molecular Weight: 318.326 g/mol	logS: -6.0644	SlogP: 5.242	Reactive groups: 0

Topological Properties
Globularity: 0.0621568	Sterimol/B1: 3.21729	Sterimol/B2: 3.34337	Sterimol/B3: 5.06971
Sterimol/B4: 6.61818	Sterimol/L: 13.2471

Surface and Volume Properties
Accessible surface: 521.739	Positive charged surface: 263.752	Negative charged surface: 253.351	Volume: 290.875
Hydrophobic surface: 482.544	Hydrophilic surface: 39.195

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.