MMsINC Database Search


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MMsINC code: MMs03751220

Type: Neutral
Formula: C₂₀H₁₆FN₃O

SMILES:

Fc1cc(ccc1)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C

InChI:

InChI=1/C20H16FN3O/c1-12-18(15-8-3-4-9-17(15)25-2)19(16(11-22)20(23)24-12)13-6-5-7-14(21)10-13/h3-10H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6055 kcal/mol

Physical Properties
Molecular Weight: 333.366 g/mol	logS: -6.02132	SlogP: 4.3256	Reactive groups: 0

Topological Properties
Globularity: 0.351208	Sterimol/B1: 2.24396	Sterimol/B2: 4.08832	Sterimol/B3: 5.78534
Sterimol/B4: 9.97833	Sterimol/L: 12.5681

Surface and Volume Properties
Accessible surface: 544.133	Positive charged surface: 335.794	Negative charged surface: 207.217	Volume: 317.25
Hydrophobic surface: 405.205	Hydrophilic surface: 138.928

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.