MMsINC Database Search


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MMsINC code: MMs02586313

Type: Neutral
Formula: C₁₃H₆ClN₃O₂

SMILES:

Clc1cc2c(Oc3nc(N)c(cc3C2=O)C#N)cc1

InChI:

InChI=1/C13H6ClN3O2/c14-7-1-2-10-8(4-7)11(18)9-3-6(5-15)12(16)17-13(9)19-10/h1-4H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3314 kcal/mol

Physical Properties
Molecular Weight: 271.663 g/mol	logS: -4.17712	SlogP: 2.52558	Reactive groups: 0

Topological Properties
Globularity: 0.00433437	Sterimol/B1: 2.33116	Sterimol/B2: 2.4802	Sterimol/B3: 3.15844
Sterimol/B4: 5.34839	Sterimol/L: 15.0717

Surface and Volume Properties
Accessible surface: 450.995	Positive charged surface: 208.422	Negative charged surface: 242.573	Volume: 225.25
Hydrophobic surface: 242.52	Hydrophilic surface: 208.475

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.