MMsINC Database Search


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MMsINC code: MMs01853450

Type: Neutral
Formula: C₂₂H₁₄ClN₃O

SMILES:

Clc1ccc(Nc2nc(nc3c2oc2c3cccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H14ClN3O/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)27-20)25-21(26-22)14-6-2-1-3-7-14/h1-13H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8274 kcal/mol

Physical Properties
Molecular Weight: 371.827 g/mol	logS: -8.90008	SlogP: 6.44	Reactive groups: 0

Topological Properties
Globularity: 0.0163503	Sterimol/B1: 2.50894	Sterimol/B2: 2.55914	Sterimol/B3: 3.13766
Sterimol/B4: 10.4793	Sterimol/L: 17.0258

Surface and Volume Properties
Accessible surface: 612.597	Positive charged surface: 300.262	Negative charged surface: 301.089	Volume: 339.5
Hydrophobic surface: 552.646	Hydrophilic surface: 59.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.