MMsINC Database Search


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MMsINC code: MMs01847463

Type: Neutral
Formula: C₁₆H₁₃F₃N₄O

SMILES:

FC(F)(F)C1(NC(=NC1=O)c1ccccc1)Nc1ncc(cc1)C

InChI:

InChI=1/C16H13F3N4O/c1-10-7-8-12(20-9-10)22-15(16(17,18)19)14(24)21-13(23-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,22)(H,21,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.57 kcal/mol

Physical Properties
Molecular Weight: 334.301 g/mol	logS: -4.10527	SlogP: 3.05702	Reactive groups: 1

Topological Properties
Globularity: 0.0865951	Sterimol/B1: 2.79724	Sterimol/B2: 3.41793	Sterimol/B3: 3.95258
Sterimol/B4: 7.90751	Sterimol/L: 14.9914

Surface and Volume Properties
Accessible surface: 527.755	Positive charged surface: 261.016	Negative charged surface: 266.739	Volume: 282
Hydrophobic surface: 346.639	Hydrophilic surface: 181.116

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.