MMsINC Database Search


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MMsINC code: MMs02095611

Type: Neutral
Formula: C₉H₅ClF₃N₃

SMILES:

Clc1cc(cnc1-c1cn[nH]c1)C(F)(F)F

InChI:

InChI=1/C9H5ClF3N3/c10-7-1-6(9(11,12)13)4-14-8(7)5-2-15-16-3-5/h1-4H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3193 kcal/mol

Physical Properties
Molecular Weight: 247.607 g/mol	logS: -2.7488	SlogP: 3.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0325378	Sterimol/B1: 2.35604	Sterimol/B2: 3.0389	Sterimol/B3: 3.56002
Sterimol/B4: 4.74776	Sterimol/L: 11.9254

Surface and Volume Properties
Accessible surface: 387.595	Positive charged surface: 157.191	Negative charged surface: 230.404	Volume: 181.625
Hydrophobic surface: 181.925	Hydrophilic surface: 205.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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.