MMsINC Database Search


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MMsINC code: MMs03903868

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5274 kcal/mol

Physical Properties
Molecular Weight: 317.776 g/mol	logS: -2.98247	SlogP: 2.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0246531	Sterimol/B1: 2.40861	Sterimol/B2: 3.65927	Sterimol/B3: 4.79705
Sterimol/B4: 4.84601	Sterimol/L: 20.0853

Surface and Volume Properties
Accessible surface: 595.95	Positive charged surface: 341.006	Negative charged surface: 254.944	Volume: 293.75
Hydrophobic surface: 483.095	Hydrophilic surface: 112.855

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.