MMsINC Database Search


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MMsINC code: MMs00509462

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)N(OC)C)ccc1Cl

InChI:

InChI=1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7769 kcal/mol

Physical Properties
Molecular Weight: 249.097 g/mol	logS: -3.04534	SlogP: 3.0185	Reactive groups: 1

Topological Properties
Globularity: 0.0815296	Sterimol/B1: 2.07983	Sterimol/B2: 3.12447	Sterimol/B3: 4.19927
Sterimol/B4: 5.34619	Sterimol/L: 13.3051

Surface and Volume Properties
Accessible surface: 439.179	Positive charged surface: 240.254	Negative charged surface: 198.925	Volume: 209.375
Hydrophobic surface: 390.033	Hydrophilic surface: 49.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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.