MMsINC Database Search


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MMsINC code: MMs03778135

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cccc(OC)c1OC

InChI:

InChI=1/C20H16FN3O2/c1-25-18-5-3-4-14(19(18)26-2)15-10-17(24-20(23)16(15)11-22)12-6-8-13(21)9-7-12/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)=104.952 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -5.72711	SlogP: 4.02578	Reactive groups: 0

Topological Properties
Globularity: 0.116366	Sterimol/B1: 4.11008	Sterimol/B2: 4.193	Sterimol/B3: 5.18094
Sterimol/B4: 6.8015	Sterimol/L: 16.4073

Surface and Volume Properties
Accessible surface: 598.672	Positive charged surface: 373.821	Negative charged surface: 218.336	Volume: 326
Hydrophobic surface: 454.275	Hydrophilic surface: 144.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.