MMsINC Database Search


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MMsINC code: MMs01933500

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O₂

SMILES:

FC(F)(F)C1(N=C(N(Cc2ccncc2)C1=O)c1ccccc1)NC(=O)C

InChI:

InChI=1/C18H15F3N4O2/c1-12(26)23-17(18(19,20)21)16(27)25(11-13-7-9-22-10-8-13)15(24-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.397 kcal/mol

Physical Properties
Molecular Weight: 376.338 g/mol	logS: -3.88458	SlogP: 2.9516	Reactive groups: 1

Topological Properties
Globularity: 0.174404	Sterimol/B1: 2.91144	Sterimol/B2: 4.19594	Sterimol/B3: 5.24091
Sterimol/B4: 7.60603	Sterimol/L: 13.9134

Surface and Volume Properties
Accessible surface: 561.503	Positive charged surface: 319.832	Negative charged surface: 241.67	Volume: 320.5
Hydrophobic surface: 397.016	Hydrophilic surface: 164.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.