MMsINC Database Search


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MMsINC code: MMs01415874

Type: Neutral
Formula: C₉H₆Cl₂N₂O

SMILES:

Clc1ccccc1-c1nc(on1)CCl

InChI:

InChI=1/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-3-1-2-4-7(6)11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0052 kcal/mol

Physical Properties
Molecular Weight: 229.066 g/mol	logS: -4.65686	SlogP: 3.3952	Reactive groups: 1

Topological Properties
Globularity: 0.0186399	Sterimol/B1: 2.17754	Sterimol/B2: 2.50414	Sterimol/B3: 3.61243
Sterimol/B4: 6.30856	Sterimol/L: 12.8621

Surface and Volume Properties
Accessible surface: 399.281	Positive charged surface: 156.93	Negative charged surface: 242.351	Volume: 185
Hydrophobic surface: 277.156	Hydrophilic surface: 122.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.