MMsINC Database Search


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MMsINC code: MMs02613712

Type: Neutral
Formula: C₁₈H₁₁F₂N₃

SMILES:

Fc1cc(F)ccc1-n1ncc(c1)-c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H11F2N3/c19-13-5-6-18(16(20)9-13)23-11-12(10-22-23)14-7-8-21-17-4-2-1-3-15(14)17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6239 kcal/mol

Physical Properties
Molecular Weight: 307.303 g/mol	logS: -5.14367	SlogP: 4.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0436633	Sterimol/B1: 2.39499	Sterimol/B2: 2.53816	Sterimol/B3: 4.06936
Sterimol/B4: 7.25049	Sterimol/L: 16.2689

Surface and Volume Properties
Accessible surface: 517.245	Positive charged surface: 266.929	Negative charged surface: 245.062	Volume: 276.25
Hydrophobic surface: 468.55	Hydrophilic surface: 48.695

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.