MMsINC Database Search


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MMsINC code: MMs02253312

Type: Neutral
Formula: C₉H₅Cl₄N₅

SMILES:

ClN(Cl)c1nc(nc(n1)N(Cl)Cl)-c1ccccc1

InChI:

InChI=1/C9H5Cl4N5/c10-17(11)8-14-7(6-4-2-1-3-5-6)15-9(16-8)18(12)13/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8758 kcal/mol

Physical Properties
Molecular Weight: 324.986 g/mol	logS: -6.86594	SlogP: 3.7666	Reactive groups: 0

Topological Properties
Globularity: 1.93673e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09955	Sterimol/B3: 5.87093
Sterimol/B4: 5.871	Sterimol/L: 13.2553

Surface and Volume Properties
Accessible surface: 483.325	Positive charged surface: 116.634	Negative charged surface: 361.156	Volume: 241
Hydrophobic surface: 442.707	Hydrophilic surface: 40.618

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.