MMsINC Database Search


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MMsINC code: MMs00004679

Type: Neutral
Formula: C₆H₅ClN₂O

SMILES:

Clc1ncccc1C(=O)N

InChI:

InChI=1/C6H5ClN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3308 kcal/mol

Physical Properties
Molecular Weight: 156.572 g/mol	logS: -1.42441	SlogP: 0.8339	Reactive groups: 0

Topological Properties
Globularity: 2.71703e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 2.4432
Sterimol/B4: 6.09342	Sterimol/L: 9.80564

Surface and Volume Properties
Accessible surface: 301.817	Positive charged surface: 158.17	Negative charged surface: 143.646	Volume: 132.375
Hydrophobic surface: 186.972	Hydrophilic surface: 114.845

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.