MMsINC Database Search


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MMsINC code: MMs03167402

Type: Neutral
Formula: C₁₈H₁₈ClF₃N₄O

SMILES:

Clc1cc(cnc1N1CCN(CC1)c1ccc(cc1)/C(=N/O)/C)C(F)(F)F

InChI:

InChI=1/C18H18ClF3N4O/c1-12(24-27)13-2-4-15(5-3-13)25-6-8-26(9-7-25)17-16(19)10-14(11-23-17)18(20,21)22/h2-5,10-11,27H,6-9H2,1H3/b24-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.292 kcal/mol

Physical Properties
Molecular Weight: 398.816 g/mol	logS: -4.15433	SlogP: 4.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0397811	Sterimol/B1: 2.30469	Sterimol/B2: 3.40749	Sterimol/B3: 5.17974
Sterimol/B4: 5.55215	Sterimol/L: 19.2538

Surface and Volume Properties
Accessible surface: 619.364	Positive charged surface: 339.103	Negative charged surface: 280.262	Volume: 335.875
Hydrophobic surface: 415.62	Hydrophilic surface: 203.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.