MMsINC Database Search


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MMsINC code: MMs00586131

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3O/c21-16-6-2-1-5-15(16)20(25)22-14-11-9-13(10-12-14)19-23-17-7-3-4-8-18(17)24-19/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3927 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.75521	SlogP: 4.6213	Reactive groups: 0

Topological Properties
Globularity: 0.00734318	Sterimol/B1: 2.097	Sterimol/B2: 3.12416	Sterimol/B3: 3.15936
Sterimol/B4: 4.96443	Sterimol/L: 20.1308

Surface and Volume Properties
Accessible surface: 573.303	Positive charged surface: 303.678	Negative charged surface: 269.625	Volume: 306.875
Hydrophobic surface: 504.192	Hydrophilic surface: 69.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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.