MMsINC Database Search


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MMsINC code: MMs00083847

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-10(2)20-13-5-3-4-11(8-13)15(19)18-14-7-6-12(16)9-17-14/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0501 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.84708	SlogP: 3.7745	Reactive groups: 0

Topological Properties
Globularity: 0.0202067	Sterimol/B1: 2.42395	Sterimol/B2: 2.84728	Sterimol/B3: 4.06292
Sterimol/B4: 6.12454	Sterimol/L: 18.0365

Surface and Volume Properties
Accessible surface: 539.74	Positive charged surface: 303.67	Negative charged surface: 236.071	Volume: 268.875
Hydrophobic surface: 436.281	Hydrophilic surface: 103.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.