MMsINC Database Search


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MMsINC code: MMs00864812

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C20H14ClN3O2/c1-12-13(20-24-18-17(26-20)10-5-11-22-18)7-4-9-16(12)23-19(25)14-6-2-3-8-15(14)21/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.99 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -8.01678	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0202683	Sterimol/B1: 2.75249	Sterimol/B2: 3.2125	Sterimol/B3: 3.76571
Sterimol/B4: 6.8036	Sterimol/L: 18.5438

Surface and Volume Properties
Accessible surface: 589.828	Positive charged surface: 316.605	Negative charged surface: 273.222	Volume: 326.75
Hydrophobic surface: 512.309	Hydrophilic surface: 77.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.