MMsINC Database Search


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MMsINC code: MMs03716899

Type: Neutral
Formula: C₁₆H₁₆FN₃

SMILES:

Fc1ccccc1-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H16FN3/c1-3-6-11-10(2)20-16(19)13(9-18)15(11)12-7-4-5-8-14(12)17/h4-5,7-8H,3,6H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4227 kcal/mol

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

Topological Properties
Globularity: 0.178375	Sterimol/B1: 2.14948	Sterimol/B2: 3.05326	Sterimol/B3: 4.34667
Sterimol/B4: 9.79868	Sterimol/L: 12.0838

Surface and Volume Properties
Accessible surface: 486.868	Positive charged surface: 284.38	Negative charged surface: 202.214	Volume: 266.625
Hydrophobic surface: 327.397	Hydrophilic surface: 159.471

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.