MMsINC Database Search


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MMsINC code: MMs02737779

Type: Neutral
Formula: C₂₃H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(-n2cc(c3c2ncnc3N2CCCC2)-c2ccccc2)ccc1

InChI:

InChI=1/C23H19F3N4/c24-23(25,26)17-9-6-10-18(13-17)30-14-19(16-7-2-1-3-8-16)20-21(27-15-28-22(20)30)29-11-4-5-12-29/h1-3,6-10,13-15H,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.943 kcal/mol

Physical Properties
Molecular Weight: 408.427 g/mol	logS: -7.80655	SlogP: 6.018	Reactive groups: 0

Topological Properties
Globularity: 0.0745308	Sterimol/B1: 2.21772	Sterimol/B2: 3.51412	Sterimol/B3: 3.83813
Sterimol/B4: 9.51502	Sterimol/L: 16.3912

Surface and Volume Properties
Accessible surface: 631.52	Positive charged surface: 360.717	Negative charged surface: 267.917	Volume: 365.875
Hydrophobic surface: 458.564	Hydrophilic surface: 172.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.