MMsINC Database Search


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MMsINC code: MMs00083881

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(Cl)ccc2)ccc1

InChI:

InChI=1/C13H10Cl2N2O/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5317 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.72063	SlogP: 4.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0399627	Sterimol/B1: 2.98707	Sterimol/B2: 3.14205	Sterimol/B3: 4.02195
Sterimol/B4: 5.39434	Sterimol/L: 14.4024

Surface and Volume Properties
Accessible surface: 489.455	Positive charged surface: 209.194	Negative charged surface: 280.261	Volume: 241.75
Hydrophobic surface: 430.844	Hydrophilic surface: 58.611

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.