MMsINC Database Search


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MMsINC code: MMs02147050

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14N2O3/c18-14(19)13(11-7-3-1-4-8-11)17-15(20)16-12-9-5-2-6-10-12/h1-10,13H,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.815 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.45238	SlogP: 1.3948	Reactive groups: 0

Topological Properties
Globularity: 0.112818	Sterimol/B1: 2.54007	Sterimol/B2: 3.21456	Sterimol/B3: 4.62791
Sterimol/B4: 7.10603	Sterimol/L: 14.1069

Surface and Volume Properties
Accessible surface: 507.81	Positive charged surface: 259.774	Negative charged surface: 248.036	Volume: 256.875
Hydrophobic surface: 378.066	Hydrophilic surface: 129.744

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

MMs02147049
MAYBRIDGE-ZINC00173207