MMsINC Database Search


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MMsINC code: MMs03241780

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccccc1CC(=O)Nc1ccccc1N

InChI:

InChI=1/C15H14N2O3/c16-12-7-3-4-8-13(12)17-14(18)9-10-5-1-2-6-11(10)15(19)20/h1-8H,9,16H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1473 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.36707	SlogP: 0.81347	Reactive groups: 0

Topological Properties
Globularity: 0.107348	Sterimol/B1: 2.48311	Sterimol/B2: 3.39368	Sterimol/B3: 4.9401
Sterimol/B4: 5.87633	Sterimol/L: 13.6691

Surface and Volume Properties
Accessible surface: 471.26	Positive charged surface: 253.381	Negative charged surface: 217.879	Volume: 250.75
Hydrophobic surface: 348.553	Hydrophilic surface: 122.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03241779
PUBCHEM-ZINC05331499