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MMsINC code: MMs00340971

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCCNC(=O)c1ncccc1

InChI:

InChI=1/C16H16ClN3O2/c17-13-7-5-12(6-8-13)15(21)19-10-3-11-20-16(22)14-4-1-2-9-18-14/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0985 kcal/mol

Physical Properties
Molecular Weight: 317.776 g/mol	logS: -3.30232	SlogP: 2.2849	Reactive groups: 0

Topological Properties
Globularity: 0.00494511	Sterimol/B1: 2.37451	Sterimol/B2: 2.37634	Sterimol/B3: 4.18983
Sterimol/B4: 4.42482	Sterimol/L: 20.3767

Surface and Volume Properties
Accessible surface: 585.795	Positive charged surface: 334.072	Negative charged surface: 251.723	Volume: 293.375
Hydrophobic surface: 478.048	Hydrophilic surface: 107.747

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: no related molecules available.