MMsINC Database Search


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MMsINC code: MMs01962010

Type: Tautomer
Formula: C₂₀H₁₄FN₃

SMILES:

Fc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H14FN3/c21-14-11-9-13(10-12-14)19-22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)24(19)20/h1-12,19,22H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2485 kcal/mol

Physical Properties
Molecular Weight: 315.351 g/mol	logS: -6.27316	SlogP: 4.9103	Reactive groups: 0

Topological Properties
Globularity: 0.169053	Sterimol/B1: 2.44652	Sterimol/B2: 2.99919	Sterimol/B3: 4.58458
Sterimol/B4: 8.83749	Sterimol/L: 13.6902

Surface and Volume Properties
Accessible surface: 524.559	Positive charged surface: 276.644	Negative charged surface: 247.915	Volume: 296.875
Hydrophobic surface: 478.954	Hydrophilic surface: 45.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01962009
IBS-ZINC06661580