MMsINC Database Search


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MMsINC code: MMs02173771

Type: Neutral
Formula: C₁₄H₉Cl₃F₃N₃

SMILES:

Clc1cc(Cl)ccc1\C=N\N(C)c1ncc(cc1Cl)C(F)(F)F

InChI:

InChI=1/C14H9Cl3F3N3/c1-23(22-6-8-2-3-10(15)5-11(8)16)13-12(17)4-9(7-21-13)14(18,19)20/h2-7H,1H3/b22-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.552 kcal/mol

Physical Properties
Molecular Weight: 382.6 g/mol	logS: -5.39503	SlogP: 5.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0677452	Sterimol/B1: 1.969	Sterimol/B2: 3.69992	Sterimol/B3: 4.21953
Sterimol/B4: 6.94437	Sterimol/L: 16.8954

Surface and Volume Properties
Accessible surface: 539.511	Positive charged surface: 226.58	Negative charged surface: 312.931	Volume: 289
Hydrophobic surface: 415.676	Hydrophilic surface: 123.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.