MMsINC Database Search


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MMsINC code: MMs00340994

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)NCCNC(=O)c1cccnc1

InChI:

InChI=1/C17H18ClN3O3/c1-2-24-15-6-5-12(10-14(15)18)16(22)20-8-9-21-17(23)13-4-3-7-19-11-13/h3-7,10-11H,2,8-9H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2978 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -3.32522	SlogP: 2.2935	Reactive groups: 0

Topological Properties
Globularity: 0.00463235	Sterimol/B1: 2.37657	Sterimol/B2: 2.37798	Sterimol/B3: 4.45007
Sterimol/B4: 4.5974	Sterimol/L: 22.1446

Surface and Volume Properties
Accessible surface: 628.915	Positive charged surface: 388.329	Negative charged surface: 240.586	Volume: 320.125
Hydrophobic surface: 501.901	Hydrophilic surface: 127.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.