MMsINC Database Search


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MMsINC code: MMs02246925

Type: Neutral
Formula: C₁₂H₁₅ClN₂O

SMILES:

ClC(CN(NC(=O)C)Cc1ccccc1)=C

InChI:

InChI=1/C12H15ClN2O/c1-10(13)8-15(14-11(2)16)9-12-6-4-3-5-7-12/h3-7H,1,8-9H2,2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0445 kcal/mol

Physical Properties
Molecular Weight: 238.718 g/mol	logS: -2.6383	SlogP: 2.6675	Reactive groups: 0

Topological Properties
Globularity: 0.160799	Sterimol/B1: 2.01088	Sterimol/B2: 3.74547	Sterimol/B3: 4.04325
Sterimol/B4: 6.93634	Sterimol/L: 12.8523

Surface and Volume Properties
Accessible surface: 451.724	Positive charged surface: 254.702	Negative charged surface: 197.023	Volume: 236
Hydrophobic surface: 386.035	Hydrophilic surface: 65.689

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.