MMsINC Database Search


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MMsINC code: MMs02105369

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₄O

SMILES:

Clc1ccc(nc1)NC(=O)C(n1c2c(nc1C(F)(F)F)cccc2)C

InChI:

InChI=1/C16H12ClF3N4O/c1-9(14(25)23-13-7-6-10(17)8-21-13)24-12-5-3-2-4-11(12)22-15(24)16(18,19)20/h2-9H,1H3,(H,21,23,25)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4008 kcal/mol

Physical Properties
Molecular Weight: 368.746 g/mol	logS: -4.69801	SlogP: 4.7102	Reactive groups: 0

Topological Properties
Globularity: 0.146343	Sterimol/B1: 1.9775	Sterimol/B2: 3.9987	Sterimol/B3: 5.9086
Sterimol/B4: 6.26757	Sterimol/L: 15.1059

Surface and Volume Properties
Accessible surface: 555.272	Positive charged surface: 246.114	Negative charged surface: 309.159	Volume: 297.75
Hydrophobic surface: 377.61	Hydrophilic surface: 177.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.