MMsINC Database Search


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MMsINC code: MMs02900657

Type: Neutral
Formula: C₁₈H₁₁F₂N₃

SMILES:

Fc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(F)cc1

InChI:

InChI=1/C18H11F2N3/c19-13-5-1-11(2-6-13)15-9-17(23-18(22)16(15)10-21)12-3-7-14(20)8-4-12/h1-9H,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6461 kcal/mol

Physical Properties
Molecular Weight: 307.303 g/mol	logS: -5.92133	SlogP: 4.14768	Reactive groups: 0

Topological Properties
Globularity: 0.0334693	Sterimol/B1: 2.19874	Sterimol/B2: 3.9029	Sterimol/B3: 4.76345
Sterimol/B4: 5.81702	Sterimol/L: 15.1416

Surface and Volume Properties
Accessible surface: 524.277	Positive charged surface: 250.147	Negative charged surface: 263.972	Volume: 278.5
Hydrophobic surface: 387.486	Hydrophilic surface: 136.791

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.