MMsINC Database Search


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MMsINC code: MMs01845453

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C21H16FN3O2/c1-27-18-12-6-8-14(19(18)26)21-23-16-10-4-2-7-13(16)20(25-21)24-17-11-5-3-9-15(17)22/h2-12,26H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.12 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -6.73507	SlogP: 4.8937	Reactive groups: 0

Topological Properties
Globularity: 0.0166844	Sterimol/B1: 2.58856	Sterimol/B2: 2.87506	Sterimol/B3: 6.67702
Sterimol/B4: 7.51933	Sterimol/L: 15.4286

Surface and Volume Properties
Accessible surface: 592.947	Positive charged surface: 347.996	Negative charged surface: 233.568	Volume: 331.5
Hydrophobic surface: 510.407	Hydrophilic surface: 82.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.