MMsINC Database Search


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MMsINC code: MMs00798382

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(Nc1ncccc1)c1c2c(nccc2)ccc1O

InChI:

InChI=1/C21H16FN3O/c22-15-8-6-14(7-9-15)21(25-19-5-1-2-12-24-19)20-16-4-3-13-23-17(16)10-11-18(20)26/h1-13,21,26H,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.902 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -4.29183	SlogP: 4.7715	Reactive groups: 0

Topological Properties
Globularity: 0.347628	Sterimol/B1: 2.4537	Sterimol/B2: 3.75313	Sterimol/B3: 5.84803
Sterimol/B4: 8.38674	Sterimol/L: 13.9117

Surface and Volume Properties
Accessible surface: 562.659	Positive charged surface: 326.724	Negative charged surface: 232.206	Volume: 323
Hydrophobic surface: 489.644	Hydrophilic surface: 73.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.