MMsINC Database Search


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MMsINC code: MMs01847469

Type: Neutral
Formula: C₂₂H₁₄ClN₃O

SMILES:

Clc1cc2C=C(/C(/Oc2cc1)=N/c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H14ClN3O/c23-15-10-11-20-14(12-15)13-17(21-25-18-8-4-5-9-19(18)26-21)22(27-20)24-16-6-2-1-3-7-16/h1-13H,(H,25,26)/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1626 kcal/mol

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

Topological Properties
Globularity: 0.0443368	Sterimol/B1: 2.21401	Sterimol/B2: 3.47259	Sterimol/B3: 3.66236
Sterimol/B4: 11.7641	Sterimol/L: 15.5677

Surface and Volume Properties
Accessible surface: 627.653	Positive charged surface: 312.427	Negative charged surface: 315.225	Volume: 342.625
Hydrophobic surface: 586.971	Hydrophilic surface: 40.682

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.