MMsINC Database Search


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MMsINC code: MMs00009591

Type: Neutral
Formula: C₆H₄ClNO

SMILES:

ClC(=O)c1ccncc1

InChI:

InChI=1/C6H4ClNO/c7-6(9)5-1-3-8-4-2-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9953 kcal/mol

Physical Properties
Molecular Weight: 141.557 g/mol	logS: -1.25289	SlogP: 1.4606	Reactive groups: 1

Topological Properties
Globularity: 3.42803e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09891	Sterimol/B3: 2.61176
Sterimol/B4: 4.87419	Sterimol/L: 9.15123

Surface and Volume Properties
Accessible surface: 288.52	Positive charged surface: 142.302	Negative charged surface: 146.218	Volume: 121
Hydrophobic surface: 161.584	Hydrophilic surface: 126.936

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.