MMsINC Database Search


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MMsINC code: MMs00042340

Type: Neutral
Formula: C₁₀H₇ClF₃N₅

SMILES:

Clc1ccc(cc1Nc1nc(ncn1)N)C(F)(F)F

InChI:

InChI=1/C10H7ClF3N5/c11-6-2-1-5(10(12,13)14)3-7(6)18-9-17-4-16-8(15)19-9/h1-4H,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.96647 kcal/mol

Physical Properties
Molecular Weight: 289.648 g/mol	logS: -4.78572	SlogP: 3.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0276033	Sterimol/B1: 2.65037	Sterimol/B2: 3.22146	Sterimol/B3: 4.69475
Sterimol/B4: 5.37162	Sterimol/L: 13.0619

Surface and Volume Properties
Accessible surface: 445.797	Positive charged surface: 204.104	Negative charged surface: 241.693	Volume: 216.25
Hydrophobic surface: 175.504	Hydrophilic surface: 270.293

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.