MMsINC Database Search


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MMsINC code: MMs00098949

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H12Cl2N2O2/c18-12-3-4-13(14(19)8-12)15-5-6-16(23-15)17(22)21-10-11-2-1-7-20-9-11/h1-9H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.783 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.6561	SlogP: 4.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0615407	Sterimol/B1: 2.73142	Sterimol/B2: 3.50499	Sterimol/B3: 4.46893
Sterimol/B4: 7.38137	Sterimol/L: 15.9353

Surface and Volume Properties
Accessible surface: 585.33	Positive charged surface: 298.827	Negative charged surface: 286.503	Volume: 301.625
Hydrophobic surface: 510.607	Hydrophilic surface: 74.723

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.