MMsINC Database Search


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MMsINC code: MMs03537906

Type: Neutral
Formula: C₁₀H₉ClF₃N₃

SMILES:

Clc1ccc(cc1NC=1NCCN=1)C(F)(F)F

InChI:

InChI=1/C10H9ClF3N3/c11-7-2-1-6(10(12,13)14)5-8(7)17-9-15-3-4-16-9/h1-2,5H,3-4H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8225 kcal/mol

Physical Properties
Molecular Weight: 263.65 g/mol	logS: -3.46264	SlogP: 3.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0372066	Sterimol/B1: 2.75207	Sterimol/B2: 3.0253	Sterimol/B3: 4.57036
Sterimol/B4: 5.5263	Sterimol/L: 11.8074

Surface and Volume Properties
Accessible surface: 425.353	Positive charged surface: 213.289	Negative charged surface: 212.064	Volume: 204.125
Hydrophobic surface: 254.011	Hydrophilic surface: 171.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.