MMsINC Database Search


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MMsINC code: MMs02174505

Type: Neutral
Formula: C₈H₈Cl₂N₂O₂

SMILES:

Clc1cc(OC/C(=N\O)/N)cc(Cl)c1

InChI:

InChI=1/C8H8Cl2N2O2/c9-5-1-6(10)3-7(2-5)14-4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8266 kcal/mol

Physical Properties
Molecular Weight: 235.07 g/mol	logS: -2.99762	SlogP: 2.1186	Reactive groups: 0

Topological Properties
Globularity: 0.00798156	Sterimol/B1: 2.37371	Sterimol/B2: 2.3764	Sterimol/B3: 3.1421
Sterimol/B4: 6.2706	Sterimol/L: 12.4549

Surface and Volume Properties
Accessible surface: 425.283	Positive charged surface: 191.18	Negative charged surface: 234.103	Volume: 192.375
Hydrophobic surface: 276.378	Hydrophilic surface: 148.905

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.