MMsINC Database Search


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MMsINC code: MMs00066218

Type: Neutral
Formula: C₁₂H₉ClN₂O

SMILES:

Clc1ccccc1C(=O)Nc1cccnc1

InChI:

InChI=1/C12H9ClN2O/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.936 kcal/mol

Physical Properties
Molecular Weight: 232.67 g/mol	logS: -2.83102	SlogP: 2.9873	Reactive groups: 0

Topological Properties
Globularity: 0.0137498	Sterimol/B1: 2.3145	Sterimol/B2: 2.58235	Sterimol/B3: 2.80944
Sterimol/B4: 6.18047	Sterimol/L: 14.2232

Surface and Volume Properties
Accessible surface: 424.602	Positive charged surface: 237.595	Negative charged surface: 187.007	Volume: 210.375
Hydrophobic surface: 381.901	Hydrophilic surface: 42.701

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.