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MMsINC code: MMs03589608

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1CNCc1ccccc1

InChI:

InChI=1/C17H15Cl2N3/c18-14-6-7-15(16(19)8-14)17-13(11-21-22-17)10-20-9-12-4-2-1-3-5-12/h1-8,11,20H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8042 kcal/mol

Physical Properties
Molecular Weight: 332.234 g/mol	logS: -5.19308	SlogP: 5.2061	Reactive groups: 0

Topological Properties
Globularity: 0.156698	Sterimol/B1: 3.0202	Sterimol/B2: 5.01739	Sterimol/B3: 5.69636
Sterimol/B4: 6.7228	Sterimol/L: 12.635

Surface and Volume Properties
Accessible surface: 562.193	Positive charged surface: 288.73	Negative charged surface: 273.463	Volume: 301.875
Hydrophobic surface: 482.751	Hydrophilic surface: 79.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03589609
PUBCHEM-ZINC06188314