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MMsINC code: MMs00334320

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(CNCc2cccnc2)c1OCC

InChI:

InChI=1/C15H16Cl2N2O/c1-2-20-15-12(6-13(16)7-14(15)17)10-19-9-11-4-3-5-18-8-11/h3-8,19H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4481 kcal/mol

Physical Properties
Molecular Weight: 311.212 g/mol	logS: -3.48131	SlogP: 4.6097	Reactive groups: 0

Topological Properties
Globularity: 0.117999	Sterimol/B1: 2.19286	Sterimol/B2: 3.4954	Sterimol/B3: 4.43783
Sterimol/B4: 9.98793	Sterimol/L: 13.8691

Surface and Volume Properties
Accessible surface: 543.601	Positive charged surface: 300.655	Negative charged surface: 242.946	Volume: 287.375
Hydrophobic surface: 476.991	Hydrophilic surface: 66.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334321
ASINEX-ZINC04413554