MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03447453

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C16H17N3O3/c20-15(21)14(10-12-6-2-1-3-7-12)19-16(22)18-11-13-8-4-5-9-17-13/h1-9,14H,10-11H2,(H,20,21)(H2,18,19,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3778 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -2.35267	SlogP: 0.50837	Reactive groups: 1

Topological Properties
Globularity: 0.129147	Sterimol/B1: 2.30671	Sterimol/B2: 3.36121	Sterimol/B3: 3.87977
Sterimol/B4: 8.1584	Sterimol/L: 14.2301

Surface and Volume Properties
Accessible surface: 510.476	Positive charged surface: 312.314	Negative charged surface: 198.162	Volume: 288.125
Hydrophobic surface: 350.111	Hydrophilic surface: 160.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03447452
PUBCHEM-ZINC05927397