MMsINC Database Search


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MMsINC code: MMs00192155

Type: Tautomer
Formula: C₂₄H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1[nH]c(c(n1)-c1cc2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H16FN3/c25-20-12-10-17(11-13-20)24-27-22(16-6-2-1-3-7-16)23(28-24)19-14-18-8-4-5-9-21(18)26-15-19/h1-15H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7619 kcal/mol

Physical Properties
Molecular Weight: 365.411 g/mol	logS: -8.34864	SlogP: 6.098	Reactive groups: 0

Topological Properties
Globularity: 0.0320246	Sterimol/B1: 2.39864	Sterimol/B2: 2.78792	Sterimol/B3: 3.41154
Sterimol/B4: 10.5883	Sterimol/L: 17.2867

Surface and Volume Properties
Accessible surface: 627.591	Positive charged surface: 331.681	Negative charged surface: 290.728	Volume: 349.875
Hydrophobic surface: 588.676	Hydrophilic surface: 38.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00192154
ASINEX-ZINC00850341