MMsINC Database Search


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MMsINC code: MMs02614204

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C19H17FN4/c1-3-8-22-19-10-18(23-13(2)24-19)16-9-15(11-21-12-16)14-4-6-17(20)7-5-14/h3-7,9-12H,1,8H2,2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.292 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -4.74238	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.00944031	Sterimol/B1: 2.04533	Sterimol/B2: 2.67648	Sterimol/B3: 2.79353
Sterimol/B4: 8.7132	Sterimol/L: 18.9951

Surface and Volume Properties
Accessible surface: 593.872	Positive charged surface: 341.237	Negative charged surface: 236.423	Volume: 311.625
Hydrophobic surface: 454.694	Hydrophilic surface: 139.178

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.