MMsINC Database Search


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MMsINC code: MMs00604261

Type: Neutral
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccc(Nc2nc(NCc3ccccc3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H17FN4/c22-16-10-12-17(13-11-16)24-21-25-19-9-5-4-8-18(19)20(26-21)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.366 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -6.52708	SlogP: 5.391	Reactive groups: 0

Topological Properties
Globularity: 0.0442507	Sterimol/B1: 3.61141	Sterimol/B2: 3.66029	Sterimol/B3: 3.76819
Sterimol/B4: 7.58789	Sterimol/L: 18.6799

Surface and Volume Properties
Accessible surface: 616.123	Positive charged surface: 345.635	Negative charged surface: 264.795	Volume: 329
Hydrophobic surface: 548.493	Hydrophilic surface: 67.63

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

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Ions/Tautomers related molecules: no related molecules available.