MMsINC Database Search


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MMsINC code: MMs00129188

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H14FN3O/c1-24-15-8-4-12(5-9-15)16-10-18(23-19(22)17(16)11-21)13-2-6-14(20)7-3-13/h2-10H,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4883 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -5.67673	SlogP: 4.01718	Reactive groups: 0

Topological Properties
Globularity: 0.0298248	Sterimol/B1: 2.53106	Sterimol/B2: 3.42026	Sterimol/B3: 3.68052
Sterimol/B4: 7.86033	Sterimol/L: 16.6072

Surface and Volume Properties
Accessible surface: 559.6	Positive charged surface: 318.41	Negative charged surface: 232.333	Volume: 301.125
Hydrophobic surface: 413.678	Hydrophilic surface: 145.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.