MMsINC Database Search


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MMsINC code: MMs01220806

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-n1nc(CC)c(C(O)=O)c1CC

InChI:

InChI=1/C14H15ClN2O2/c1-3-10-13(14(18)19)11(4-2)17(16-10)12-8-6-5-7-9(12)15/h5-8H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3264 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.2728	SlogP: 3.34864	Reactive groups: 0

Topological Properties
Globularity: 0.128021	Sterimol/B1: 2.54839	Sterimol/B2: 3.08329	Sterimol/B3: 3.83248
Sterimol/B4: 6.79249	Sterimol/L: 13.1123

Surface and Volume Properties
Accessible surface: 484.302	Positive charged surface: 271.045	Negative charged surface: 213.257	Volume: 259.5
Hydrophobic surface: 352.41	Hydrophilic surface: 131.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01220807
COMGENEX-ZINC06874185