MMsINC Database Search


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MMsINC code: MMs01931335

Type: Neutral
Formula: C₁₇H₁₀F₄N₄O₂

SMILES:

Fc1ccc(cc1)C(=O)NC1(Nc2n(c3c(n2)cccc3)C1=O)C(F)(F)F

InChI:

InChI=1/C17H10F4N4O2/c18-10-7-5-9(6-8-10)13(26)23-16(17(19,20)21)14(27)25-12-4-2-1-3-11(12)22-15(25)24-16/h1-8H,(H,22,24)(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.618 kcal/mol

Physical Properties
Molecular Weight: 378.285 g/mol	logS: -6.00734	SlogP: 3.3496	Reactive groups: 1

Topological Properties
Globularity: 0.11765	Sterimol/B1: 2.75509	Sterimol/B2: 3.71841	Sterimol/B3: 4.2976
Sterimol/B4: 6.46938	Sterimol/L: 16.6027

Surface and Volume Properties
Accessible surface: 552.541	Positive charged surface: 233.297	Negative charged surface: 319.244	Volume: 294.25
Hydrophobic surface: 357.764	Hydrophilic surface: 194.777

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