MMsINC Database Search


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MMsINC code: MMs03393647

Type: Neutral
Formula: C₂₂H₁₄ClN₃O

SMILES:

Clc1ccccc1\N=C\1/Oc2c(C=C/1c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H14ClN3O/c23-16-8-2-3-9-17(16)26-22-15(13-14-7-1-6-12-20(14)27-22)21-24-18-10-4-5-11-19(18)25-21/h1-13H,(H,24,25)/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.784 kcal/mol

Physical Properties
Molecular Weight: 371.827 g/mol	logS: -7.45293	SlogP: 5.8795	Reactive groups: 0

Topological Properties
Globularity: 0.110925	Sterimol/B1: 2.97454	Sterimol/B2: 4.37462	Sterimol/B3: 4.39578
Sterimol/B4: 6.72332	Sterimol/L: 15.807

Surface and Volume Properties
Accessible surface: 554.337	Positive charged surface: 292.414	Negative charged surface: 261.923	Volume: 338.375
Hydrophobic surface: 503.218	Hydrophilic surface: 51.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.