MMsINC Database Search


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MMsINC code: MMs00125044

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cc(C)c(N)cc1

InChI:

InChI=1/C15H14N2O3/c1-9-8-10(6-7-12(9)16)14(18)17-13-5-3-2-4-11(13)15(19)20/h2-8H,16H2,1H3,(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)=48.6768 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.46607	SlogP: 1.19302	Reactive groups: 0

Topological Properties
Globularity: 0.0100035	Sterimol/B1: 2.36472	Sterimol/B2: 2.63025	Sterimol/B3: 2.8319
Sterimol/B4: 6.59574	Sterimol/L: 15.2315

Surface and Volume Properties
Accessible surface: 485.391	Positive charged surface: 260.346	Negative charged surface: 225.046	Volume: 253.75
Hydrophobic surface: 326.288	Hydrophilic surface: 159.103

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:

MMs00125043
ASINEX-ZINC00367648