MMsINC Database Search


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MMsINC code: MMs02911825

Type: Neutral
Formula: C₂₁H₁₇F₃N₄O

SMILES:

FC(F)(F)c1cc(-n2cc(c3c2ncnc3NCCO)-c2ccccc2)ccc1

InChI:

InChI=1/C21H17F3N4O/c22-21(23,24)15-7-4-8-16(11-15)28-12-17(14-5-2-1-3-6-14)18-19(25-9-10-29)26-13-27-20(18)28/h1-8,11-13,29H,9-10H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.251 kcal/mol

Physical Properties
Molecular Weight: 398.388 g/mol	logS: -6.92068	SlogP: 4.822	Reactive groups: 0

Topological Properties
Globularity: 0.066459	Sterimol/B1: 2.29298	Sterimol/B2: 3.22825	Sterimol/B3: 4.52062
Sterimol/B4: 9.41238	Sterimol/L: 16.4883

Surface and Volume Properties
Accessible surface: 625.564	Positive charged surface: 349.043	Negative charged surface: 271.899	Volume: 349.75
Hydrophobic surface: 411.182	Hydrophilic surface: 214.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.