MMsINC Database Search


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MMsINC code: MMs00620526

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ncccc2)cc1C

InChI:

InChI=1/C14H13ClN2O2/c1-10-8-11(5-6-12(10)15)19-9-14(18)17-13-4-2-3-7-16-13/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9078 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.37957	SlogP: 3.06092	Reactive groups: 0

Topological Properties
Globularity: 0.00543353	Sterimol/B1: 2.46952	Sterimol/B2: 2.51516	Sterimol/B3: 2.71229
Sterimol/B4: 5.85342	Sterimol/L: 17.2785

Surface and Volume Properties
Accessible surface: 512.766	Positive charged surface: 292.7	Negative charged surface: 220.065	Volume: 254.75
Hydrophobic surface: 441.78	Hydrophilic surface: 70.986

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.