MMsINC Database Search


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

MMsINC code: MMs02384534

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

Oc1cc(C)c(cc1N=Nc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C15H14N2O3/c1-9-7-13(14(18)8-10(9)2)17-16-12-5-3-11(4-6-12)15(19)20/h3-8,18H,1-2H3,(H,19,20)/p-1/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3573 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -4.09342	SlogP: 2.78794	Reactive groups: 0

Topological Properties
Globularity: 0.310714	Sterimol/B1: 2.90656	Sterimol/B2: 3.07066	Sterimol/B3: 5.47533
Sterimol/B4: 6.79749	Sterimol/L: 11.8151

Surface and Volume Properties
Accessible surface: 475.493	Positive charged surface: 233.568	Negative charged surface: 241.925	Volume: 256.375
Hydrophobic surface: 353.28	Hydrophilic surface: 122.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02384531
NCID-ZINC04403027