MMsINC Database Search


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MMsINC code: MMs02865601

Type: Neutral
Formula: C₁₈H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1ncn(CC2CC2)c1-c1ccncc1

InChI:

InChI=1/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3054 kcal/mol

Physical Properties
Molecular Weight: 293.345 g/mol	logS: -4.33902	SlogP: 4.4276	Reactive groups: 0

Topological Properties
Globularity: 0.110709	Sterimol/B1: 2.71978	Sterimol/B2: 3.26628	Sterimol/B3: 3.83401
Sterimol/B4: 7.54719	Sterimol/L: 14.407

Surface and Volume Properties
Accessible surface: 523.137	Positive charged surface: 351.308	Negative charged surface: 171.829	Volume: 289.625
Hydrophobic surface: 452.825	Hydrophilic surface: 70.312

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.