MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02580988

Type: Neutral
Formula: C₁₄H₁₃ClF₃N₃O

SMILES:

Clc1ccc(NC=2NC(=O)C=C(N=2)CCC)cc1C(F)(F)F

InChI:

InChI=1/C14H13ClF3N3O/c1-2-3-8-7-12(22)21-13(19-8)20-9-4-5-11(15)10(6-9)14(16,17)18/h4-7H,2-3H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8185 kcal/mol

Physical Properties
Molecular Weight: 331.725 g/mol	logS: -5.14567	SlogP: 4.252	Reactive groups: 0

Topological Properties
Globularity: 0.0879849	Sterimol/B1: 2.07667	Sterimol/B2: 2.60919	Sterimol/B3: 4.28928
Sterimol/B4: 8.55276	Sterimol/L: 13.7042

Surface and Volume Properties
Accessible surface: 526.143	Positive charged surface: 249.263	Negative charged surface: 276.88	Volume: 270.25
Hydrophobic surface: 299.749	Hydrophilic surface: 226.394

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.