MMsINC Database Search


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MMsINC code: MMs03894729

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O

SMILES:

FC(F)(F)c1nn(c2c1CCCC2)-c1ccc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C20H17F3N4O/c21-20(22,23)18-15-5-1-2-6-16(15)27(26-18)14-10-8-13(9-11-14)19(28)25-17-7-3-4-12-24-17/h3-4,7-12H,1-2,5-6H2,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.956 kcal/mol

Physical Properties
Molecular Weight: 386.377 g/mol	logS: -4.86018	SlogP: 4.72864	Reactive groups: 0

Topological Properties
Globularity: 0.0242682	Sterimol/B1: 2.99724	Sterimol/B2: 3.51391	Sterimol/B3: 4.44728
Sterimol/B4: 5.54326	Sterimol/L: 18.7507

Surface and Volume Properties
Accessible surface: 613.792	Positive charged surface: 340.869	Negative charged surface: 272.922	Volume: 336.875
Hydrophobic surface: 439.964	Hydrophilic surface: 173.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.