MMsINC Database Search


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

MMsINC code: MMs02154162

Type: Neutral
Formula: C₂₂H₁₄ClN₇

SMILES:

Clc1ccc(cc1)-c1nc(ncc1-c1nnnn1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C22H14ClN7/c23-17-10-8-15(9-11-17)20-19(14-25-21(26-20)16-5-4-12-24-13-16)22-27-28-29-30(22)18-6-2-1-3-7-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.75 kcal/mol

Physical Properties
Molecular Weight: 411.856 g/mol	logS: -7.19884	SlogP: 4.5017	Reactive groups: 0

Topological Properties
Globularity: 0.096945	Sterimol/B1: 2.43158	Sterimol/B2: 2.73468	Sterimol/B3: 4.84973
Sterimol/B4: 12.573	Sterimol/L: 14.7568

Surface and Volume Properties
Accessible surface: 636.919	Positive charged surface: 313.59	Negative charged surface: 287.341	Volume: 369
Hydrophobic surface: 564.961	Hydrophilic surface: 71.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.