MMsINC Database Search


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MMsINC code: MMs00410974

Type: Neutral
Formula: C₈H₅Cl₃N₄

SMILES:

Clc1cc(-n2nnnc2CCl)ccc1Cl

InChI:

InChI=1/C8H5Cl3N4/c9-4-8-12-13-14-15(8)5-1-2-6(10)7(11)3-5/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.375 kcal/mol

Physical Properties
Molecular Weight: 263.515 g/mol	logS: -3.09257	SlogP: 2.9743	Reactive groups: 1

Topological Properties
Globularity: 0.0618683	Sterimol/B1: 2.5755	Sterimol/B2: 2.62081	Sterimol/B3: 2.9578
Sterimol/B4: 6.32193	Sterimol/L: 11.6598

Surface and Volume Properties
Accessible surface: 401.03	Positive charged surface: 96.5789	Negative charged surface: 270.363	Volume: 197.375
Hydrophobic surface: 286.182	Hydrophilic surface: 114.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.