MMsINC Database Search


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MMsINC code: MMs00597629

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1c(NC(=O)Nc2cc(Cl)ccc2)cccc1Cl

InChI:

InChI=1/C13H9Cl3N2O/c14-8-3-1-4-9(7-8)17-13(19)18-11-6-2-5-10(15)12(11)16/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8411 kcal/mol

Physical Properties
Molecular Weight: 315.587 g/mol	logS: -5.45492	SlogP: 5.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0408574	Sterimol/B1: 2.27434	Sterimol/B2: 2.65271	Sterimol/B3: 4.26138
Sterimol/B4: 5.96741	Sterimol/L: 16.4075

Surface and Volume Properties
Accessible surface: 503.827	Positive charged surface: 191.898	Negative charged surface: 311.929	Volume: 256.875
Hydrophobic surface: 453.562	Hydrophilic surface: 50.265

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.