MMsINC Database Search


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MMsINC code: MMs02325683

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1ccc(cc1)C/C(=N\O)/N

InChI:

InChI=1/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3705 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.24798	SlogP: 1.62887	Reactive groups: 0

Topological Properties
Globularity: 0.211391	Sterimol/B1: 2.42248	Sterimol/B2: 2.85721	Sterimol/B3: 4.81543
Sterimol/B4: 4.87054	Sterimol/L: 11.9445

Surface and Volume Properties
Accessible surface: 376.581	Positive charged surface: 210.55	Negative charged surface: 166.031	Volume: 168.5
Hydrophobic surface: 244.137	Hydrophilic surface: 132.444

Pharmacophoric Properties
Hydrogen bond donors: 2	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.