MMsINC Database Search


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MMsINC code: MMs02610228

Type: Neutral
Formula: C₂₁H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(Nc2ccncc2)c1)C

InChI:

InChI=1/C21H16FN5/c1-14-25-20(11-21(26-14)27-19-6-8-23-9-7-19)17-10-16(12-24-13-17)15-2-4-18(22)5-3-15/h2-13H,1H3,(H,23,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6018 kcal/mol

Physical Properties
Molecular Weight: 357.392 g/mol	logS: -4.81187	SlogP: 4.79172	Reactive groups: 0

Topological Properties
Globularity: 0.00923944	Sterimol/B1: 1.969	Sterimol/B2: 2.53686	Sterimol/B3: 3.1358
Sterimol/B4: 7.8768	Sterimol/L: 19.4996

Surface and Volume Properties
Accessible surface: 610.608	Positive charged surface: 375.292	Negative charged surface: 219.967	Volume: 336.5
Hydrophobic surface: 528.933	Hydrophilic surface: 81.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.