MMsINC Database Search


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MMsINC code: MMs03002801

Type: Neutral
Formula: C₁₅H₁₄FN₃

SMILES:

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

InChI:

InChI=1/C15H14FN3/c1-3-13-9(2)14(11(8-17)15(18)19-13)10-6-4-5-7-12(10)16/h4-7H,3H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1862 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -3.9068	SlogP: 3.21237	Reactive groups: 0

Topological Properties
Globularity: 0.139347	Sterimol/B1: 2.48484	Sterimol/B2: 3.07847	Sterimol/B3: 4.37441
Sterimol/B4: 7.08151	Sterimol/L: 12.8036

Surface and Volume Properties
Accessible surface: 468.258	Positive charged surface: 273.499	Negative charged surface: 194.508	Volume: 250.125
Hydrophobic surface: 313.386	Hydrophilic surface: 154.872

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.