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MMsINC code: MMs00851192

Type: Ionized
Formula: C₁₆H₁₉ClN₃O₃+

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H18ClN3O3/c17-13-3-1-2-12(10-13)15-11-14(19-23-15)16(21)18-4-5-20-6-8-22-9-7-20/h1-3,10-11H,4-9H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9962 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -3.62473	SlogP: 0.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0144163	Sterimol/B1: 2.44561	Sterimol/B2: 3.0428	Sterimol/B3: 3.25367
Sterimol/B4: 5.8387	Sterimol/L: 19.7841

Surface and Volume Properties
Accessible surface: 597.701	Positive charged surface: 370.741	Negative charged surface: 226.961	Volume: 310.875
Hydrophobic surface: 480.396	Hydrophilic surface: 117.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00851191
CHEMDIV-ZINC00425655