MMsINC Database Search


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MMsINC code: MMs00182063

Type: Neutral
Formula: C₁₀H₉Cl₅N₂O

SMILES:

Clc1c(NC(NC(=O)C)C(Cl)(Cl)Cl)cccc1Cl

InChI:

InChI=1/C10H9Cl5N2O/c1-5(18)16-9(10(13,14)15)17-7-4-2-3-6(11)8(7)12/h2-4,9,17H,1H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5094 kcal/mol

Physical Properties
Molecular Weight: 350.46 g/mol	logS: -5.11834	SlogP: 4.6576	Reactive groups: 0

Topological Properties
Globularity: 0.175579	Sterimol/B1: 2.51086	Sterimol/B2: 3.36283	Sterimol/B3: 4.70073
Sterimol/B4: 7.19558	Sterimol/L: 12.8465

Surface and Volume Properties
Accessible surface: 497.579	Positive charged surface: 141.502	Negative charged surface: 356.076	Volume: 262.75
Hydrophobic surface: 305.957	Hydrophilic surface: 191.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.