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MMsINC code: MMs01819194

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)-c1nc(Nc2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3O/c1-27-19-9-5-4-8-18(19)25-21-14-6-2-3-7-17(14)24-20(26-21)13-10-11-15(22)16(23)12-13/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.068 kcal/mol

Physical Properties
Molecular Weight: 396.277 g/mol	logS: -8.27062	SlogP: 6.3558	Reactive groups: 0

Topological Properties
Globularity: 0.0337563	Sterimol/B1: 2.23667	Sterimol/B2: 4.17755	Sterimol/B3: 6.82226
Sterimol/B4: 7.53621	Sterimol/L: 15.0711

Surface and Volume Properties
Accessible surface: 622.653	Positive charged surface: 305.924	Negative charged surface: 305.024	Volume: 351.625
Hydrophobic surface: 577.343	Hydrophilic surface: 45.31

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.