MMsINC Database Search


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MMsINC code: MMs01546417

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H13ClN2O/c1-2-10-5-3-4-6-12(10)17-14(18)11-7-8-13(15)16-9-11/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8889 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.81797	SlogP: 3.54967	Reactive groups: 0

Topological Properties
Globularity: 0.0340254	Sterimol/B1: 2.20047	Sterimol/B2: 2.5137	Sterimol/B3: 3.44862
Sterimol/B4: 7.42211	Sterimol/L: 14.9816

Surface and Volume Properties
Accessible surface: 469.627	Positive charged surface: 240.49	Negative charged surface: 229.136	Volume: 242.25
Hydrophobic surface: 397.535	Hydrophilic surface: 72.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.