MMsINC Database Search


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MMsINC code: MMs02610310

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C20H17F3N4O/c1-12-25-18(9-19(26-12)27-16-4-5-16)15-8-14(10-24-11-15)13-2-6-17(7-3-13)28-20(21,22)23/h2-3,6-11,16H,4-5H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9443 kcal/mol

Physical Properties
Molecular Weight: 386.377 g/mol	logS: -5.69288	SlogP: 5.40682	Reactive groups: 0

Topological Properties
Globularity: 0.0115849	Sterimol/B1: 2.07878	Sterimol/B2: 2.67721	Sterimol/B3: 2.9663
Sterimol/B4: 8.99984	Sterimol/L: 19.6226

Surface and Volume Properties
Accessible surface: 642.421	Positive charged surface: 334.21	Negative charged surface: 291.998	Volume: 340.875
Hydrophobic surface: 400.038	Hydrophilic surface: 242.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.