MMsINC Database Search


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MMsINC code: MMs01816529

Type: Neutral
Formula: C₂₂H₁₅ClN₄O

SMILES:

Clc1cc(ccc1)-c1nc2nc3c(nc2n1-c1cc(OC)ccc1)cccc3

InChI:

InChI=1/C22H15ClN4O/c1-28-17-9-5-8-16(13-17)27-21(14-6-4-7-15(23)12-14)26-20-22(27)25-19-11-3-2-10-18(19)24-20/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.754 kcal/mol

Physical Properties
Molecular Weight: 386.842 g/mol	logS: -8.7661	SlogP: 5.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0528245	Sterimol/B1: 2.24125	Sterimol/B2: 2.26905	Sterimol/B3: 4.98779
Sterimol/B4: 11.4414	Sterimol/L: 16.2668

Surface and Volume Properties
Accessible surface: 616.051	Positive charged surface: 349.379	Negative charged surface: 266.672	Volume: 352.375
Hydrophobic surface: 542.764	Hydrophilic surface: 73.287

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

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Ions/Tautomers related molecules: no related molecules available.