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MMsINC code: MMs01110723

Type: Neutral
Formula: C₂₀H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(Cl)cc(\C=N\c2ccc(NC(=O)c3cc(Cl)ccc3)cc2)c1O

InChI:

InChI=1/C20H13Cl3N2O2/c21-14-3-1-2-12(8-14)20(27)25-17-6-4-16(5-7-17)24-11-13-9-15(22)10-18(23)19(13)26/h1-11,26H,(H,25,27)/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3162 kcal/mol

Physical Properties
Molecular Weight: 419.695 g/mol	logS: -7.12053	SlogP: 6.3553	Reactive groups: 0

Topological Properties
Globularity: 0.0270449	Sterimol/B1: 3.01613	Sterimol/B2: 3.34266	Sterimol/B3: 4.80222
Sterimol/B4: 5.47287	Sterimol/L: 20.5037

Surface and Volume Properties
Accessible surface: 662.144	Positive charged surface: 268.014	Negative charged surface: 394.13	Volume: 355.625
Hydrophobic surface: 580.744	Hydrophilic surface: 81.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.