MMsINC Database Search


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MMsINC code: MMs01815478

Type: Neutral
Formula: C₂₃H₁₇ClN₄O₂

SMILES:

Clc1cc(-n2c3nc4c(nc3nc2-c2ccc(OC)cc2)cccc4)ccc1OC

InChI:

InChI=1/C23H17ClN4O2/c1-29-16-10-7-14(8-11-16)22-27-21-23(26-19-6-4-3-5-18(19)25-21)28(22)15-9-12-20(30-2)17(24)13-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.253 kcal/mol

Physical Properties
Molecular Weight: 416.868 g/mol	logS: -8.81648	SlogP: 5.3063	Reactive groups: 0

Topological Properties
Globularity: 0.0423849	Sterimol/B1: 2.22208	Sterimol/B2: 3.11934	Sterimol/B3: 5.05939
Sterimol/B4: 11.1749	Sterimol/L: 17.9709

Surface and Volume Properties
Accessible surface: 674.232	Positive charged surface: 406.77	Negative charged surface: 267.462	Volume: 376.375
Hydrophobic surface: 595.803	Hydrophilic surface: 78.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.