MMsINC Database Search


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MMsINC code: MMs03217168

Type: Ionized
Formula: C₁₆H₁₅ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH3+])c(O)cc3)c2cc1

InChI:

InChI=1/C16H14ClN3O/c17-11-1-3-13-14(5-6-19-15(13)8-11)20-12-2-4-16(21)10(7-12)9-18/h1-8,21H,9,18H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8379 kcal/mol

Physical Properties
Molecular Weight: 300.769 g/mol	logS: -3.60661	SlogP: 3.3457	Reactive groups: 0

Topological Properties
Globularity: 0.0523902	Sterimol/B1: 2.46241	Sterimol/B2: 3.86792	Sterimol/B3: 4.0462
Sterimol/B4: 5.50221	Sterimol/L: 16.9101

Surface and Volume Properties
Accessible surface: 532.662	Positive charged surface: 328.318	Negative charged surface: 198.775	Volume: 279.625
Hydrophobic surface: 395.308	Hydrophilic surface: 137.354

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

MMs03217167
PUBCHEM-ZINC05161710