MMsINC Database Search


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MMsINC code: MMs00047039

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1nc(Cl)cc(c1)\C=N/c1ccc(O)cc1

InChI:

InChI=1/C12H8Cl2N2O/c13-11-5-8(6-12(14)16-11)7-15-9-1-3-10(17)4-2-9/h1-7,17H/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.565 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -3.78063	SlogP: 3.8446	Reactive groups: 0

Topological Properties
Globularity: 0.162295	Sterimol/B1: 2.42361	Sterimol/B2: 3.04682	Sterimol/B3: 4.70895
Sterimol/B4: 6.09726	Sterimol/L: 12.9944

Surface and Volume Properties
Accessible surface: 435.286	Positive charged surface: 189.42	Negative charged surface: 245.866	Volume: 222.5
Hydrophobic surface: 318.989	Hydrophilic surface: 116.297

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.