MMsINC Database Search


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MMsINC code: MMs03716807

Type: Neutral
Formula: C₁₆H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H16FN3/c1-3-4-13-10(2)20-16(19)14(9-18)15(13)11-5-7-12(17)8-6-11/h5-8H,3-4H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5523 kcal/mol

Physical Properties
Molecular Weight: 269.323 g/mol	logS: -4.73547	SlogP: 3.60247	Reactive groups: 0

Topological Properties
Globularity: 0.166873	Sterimol/B1: 2.18208	Sterimol/B2: 2.67872	Sterimol/B3: 4.43334
Sterimol/B4: 9.81594	Sterimol/L: 12.3298

Surface and Volume Properties
Accessible surface: 487.522	Positive charged surface: 290.679	Negative charged surface: 195.473	Volume: 262.25
Hydrophobic surface: 329.649	Hydrophilic surface: 157.873

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.