MMsINC Database Search


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MMsINC code: MMs02674073

Type: Neutral
Formula: C₉H₉Cl₃N₂O

SMILES:

Clc1cc(Cl)c(Cl)cc1NC(=O)NCC

InChI:

InChI=1/C9H9Cl3N2O/c1-2-13-9(15)14-8-4-6(11)5(10)3-7(8)12/h3-4H,2H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4304 kcal/mol

Physical Properties
Molecular Weight: 267.543 g/mol	logS: -3.95827	SlogP: 3.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0231797	Sterimol/B1: 2.54462	Sterimol/B2: 2.76941	Sterimol/B3: 4.98347
Sterimol/B4: 5.09298	Sterimol/L: 14.6725

Surface and Volume Properties
Accessible surface: 443.944	Positive charged surface: 189.82	Negative charged surface: 254.124	Volume: 214
Hydrophobic surface: 362.632	Hydrophilic surface: 81.312

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.