MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01956412

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1C)N)-c1ccc(OC)cc1O

InChI:

InChI=1/C18H16ClN3O2/c1-10-16(11-3-5-12(19)6-4-11)17(22-18(20)21-10)14-8-7-13(24-2)9-15(14)23/h3-9,23H,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7674 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -6.16803	SlogP: 4.06882	Reactive groups: 0

Topological Properties
Globularity: 0.134924	Sterimol/B1: 3.25343	Sterimol/B2: 3.97195	Sterimol/B3: 5.80886
Sterimol/B4: 6.90264	Sterimol/L: 14.1086

Surface and Volume Properties
Accessible surface: 564.023	Positive charged surface: 354.711	Negative charged surface: 206.136	Volume: 310.125
Hydrophobic surface: 409.535	Hydrophilic surface: 154.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.