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MMsINC code: MMs02625337

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃

SMILES:

Clc1ccccc1C1=NCc2n(-c3c1cc(Cl)cc3)c(nc2)C

InChI:

InChI=1/C18H13Cl2N3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.368 kcal/mol

Physical Properties
Molecular Weight: 342.229 g/mol	logS: -5.61074	SlogP: 5.10492	Reactive groups: 0

Topological Properties
Globularity: 0.222207	Sterimol/B1: 2.83313	Sterimol/B2: 5.52178	Sterimol/B3: 5.6672
Sterimol/B4: 5.89854	Sterimol/L: 13.3726

Surface and Volume Properties
Accessible surface: 521.71	Positive charged surface: 264.844	Negative charged surface: 256.866	Volume: 303.25
Hydrophobic surface: 477.345	Hydrophilic surface: 44.365

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

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Ions/Tautomers related molecules

MMs02625338
PUBCHEM-ZINC00001173