MMsINC Database Search


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MMsINC code: MMs00255399

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O

SMILES:

Clc1ccccc1NC(=O)NCCCl

InChI:

InChI=1/C9H10Cl2N2O/c10-5-6-12-9(14)13-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7562 kcal/mol

Physical Properties
Molecular Weight: 233.098 g/mol	logS: -2.92776	SlogP: 2.7003	Reactive groups: 1

Topological Properties
Globularity: 0.0188412	Sterimol/B1: 2.47366	Sterimol/B2: 2.53921	Sterimol/B3: 2.92229
Sterimol/B4: 6.44716	Sterimol/L: 14.5734

Surface and Volume Properties
Accessible surface: 426.745	Positive charged surface: 207.265	Negative charged surface: 219.48	Volume: 200.625
Hydrophobic surface: 298.415	Hydrophilic surface: 128.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.