MMsINC Database Search


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MMsINC code: MMs03106404

Type: Neutral
Formula: C₂₀H₁₆FN₅O

SMILES:

Fc1ccc(cc1)C1=Nc2c(nc(nc2)N(C)C)N(C1=O)c1ccccc1

InChI:

InChI=1/C20H16FN5O/c1-25(2)20-22-12-16-18(24-20)26(15-6-4-3-5-7-15)19(27)17(23-16)13-8-10-14(21)11-9-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.117 kcal/mol

Physical Properties
Molecular Weight: 361.38 g/mol	logS: -5.71547	SlogP: 3.4808	Reactive groups: 0

Topological Properties
Globularity: 0.0506113	Sterimol/B1: 2.24954	Sterimol/B2: 3.37846	Sterimol/B3: 3.63211
Sterimol/B4: 9.74198	Sterimol/L: 16.353

Surface and Volume Properties
Accessible surface: 593.251	Positive charged surface: 403.893	Negative charged surface: 189.358	Volume: 333.875
Hydrophobic surface: 540.591	Hydrophilic surface: 52.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.