MMsINC Database Search


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MMsINC code: MMs00115201

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NCc2cccnc2)C)cc1

InChI:

InChI=1/C15H15ClN2O2/c1-11(20-14-6-4-13(16)5-7-14)15(19)18-10-12-3-2-8-17-9-12/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7567 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.17909	SlogP: 3.0851	Reactive groups: 0

Topological Properties
Globularity: 0.0699857	Sterimol/B1: 1.969	Sterimol/B2: 3.62785	Sterimol/B3: 4.43661
Sterimol/B4: 5.45324	Sterimol/L: 17.6631

Surface and Volume Properties
Accessible surface: 546.554	Positive charged surface: 311.116	Negative charged surface: 235.438	Volume: 272.5
Hydrophobic surface: 457.241	Hydrophilic surface: 89.313

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.