MMsINC Database Search


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

MMsINC code: MMs00688066

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C20H13Cl2N3O2/c1-11-13(20-25-18-17(27-20)6-3-9-23-18)4-2-5-16(11)24-19(26)12-7-8-14(21)15(22)10-12/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.351 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -8.75107	SlogP: 5.75732	Reactive groups: 0

Topological Properties
Globularity: 0.0199602	Sterimol/B1: 2.76249	Sterimol/B2: 3.20506	Sterimol/B3: 4.86182
Sterimol/B4: 6.81114	Sterimol/L: 19.4978

Surface and Volume Properties
Accessible surface: 618.097	Positive charged surface: 292.583	Negative charged surface: 325.513	Volume: 342.375
Hydrophobic surface: 531.148	Hydrophilic surface: 86.949

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.