MMsINC Database Search


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MMsINC code: MMs01947328

Type: Neutral
Formula: C₁₂H₇Cl₂N₃O

SMILES:

Clc1ccc(N2c3c(NC2=O)c(Cl)ncc3)cc1

InChI:

InChI=1/C12H7Cl2N3O/c13-7-1-3-8(4-2-7)17-9-5-6-15-11(14)10(9)16-12(17)18/h1-6H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1378 kcal/mol

Physical Properties
Molecular Weight: 280.114 g/mol	logS: -3.84612	SlogP: 4.072	Reactive groups: 0

Topological Properties
Globularity: 0.0945077	Sterimol/B1: 2.32127	Sterimol/B2: 3.75477	Sterimol/B3: 4.20239
Sterimol/B4: 5.50163	Sterimol/L: 14.7445

Surface and Volume Properties
Accessible surface: 450.352	Positive charged surface: 192.997	Negative charged surface: 257.355	Volume: 226.875
Hydrophobic surface: 359.882	Hydrophilic surface: 90.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.