MMsINC Database Search


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MMsINC code: MMs03705350

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccccc1N=Nc1cc(ccc1O)C(CC)C

InChI:

InChI=1/C16H17ClN2O/c1-3-11(2)12-8-9-16(20)15(10-12)19-18-14-7-5-4-6-13(14)17/h4-11,20H,3H2,1-2H3/b19-18+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2751 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -5.6696	SlogP: 5.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0431773	Sterimol/B1: 2.51199	Sterimol/B2: 3.20806	Sterimol/B3: 4.71142
Sterimol/B4: 7.29721	Sterimol/L: 15.6172

Surface and Volume Properties
Accessible surface: 544.371	Positive charged surface: 299.321	Negative charged surface: 245.051	Volume: 280.625
Hydrophobic surface: 456.319	Hydrophilic surface: 88.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.