MMsINC Database Search


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MMsINC code: MMs01186079

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c2c(nc1CNC(=O)CC)cc(cc2)C(O)=O

InChI:

InChI=1/C20H18F3N3O3/c1-2-18(27)24-10-17-25-15-9-13(19(28)29)6-7-16(15)26(17)11-12-4-3-5-14(8-12)20(21,22)23/h3-9H,2,10-11H2,1H3,(H,24,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5997 kcal/mol

Physical Properties
Molecular Weight: 405.376 g/mol	logS: -4.67952	SlogP: 4.6721	Reactive groups: 0

Topological Properties
Globularity: 0.0708854	Sterimol/B1: 3.31716	Sterimol/B2: 3.72643	Sterimol/B3: 6.52622
Sterimol/B4: 6.92683	Sterimol/L: 16.1731

Surface and Volume Properties
Accessible surface: 642.938	Positive charged surface: 332.115	Negative charged surface: 310.823	Volume: 351.5
Hydrophobic surface: 338.607	Hydrophilic surface: 304.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01186080
COMGENEX-ZINC06690626