MMsINC Database Search


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MMsINC code: MMs03217245

Type: Neutral
Formula: C₁₀H₇Cl₃N₄

SMILES:

Clc1c(nc(Cl)nc1Cl)Nc1cc(N)ccc1

InChI:

InChI=1/C10H7Cl3N4/c11-7-8(12)16-10(13)17-9(7)15-6-3-1-2-5(14)4-6/h1-4H,14H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5185 kcal/mol

Physical Properties
Molecular Weight: 289.553 g/mol	logS: -5.05607	SlogP: 3.7626	Reactive groups: 1

Topological Properties
Globularity: 0.0394422	Sterimol/B1: 2.88479	Sterimol/B2: 2.9086	Sterimol/B3: 3.36996
Sterimol/B4: 6.75822	Sterimol/L: 13.5477

Surface and Volume Properties
Accessible surface: 454.238	Positive charged surface: 171.427	Negative charged surface: 282.811	Volume: 227
Hydrophobic surface: 341.206	Hydrophilic surface: 113.032

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

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Ions/Tautomers related molecules: no related molecules available.