MMsINC Database Search


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MMsINC code: MMs02446444

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

Oc1cc(C)c(cc1N=Nc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C15H14N2O3/c1-9-7-13(14(18)8-10(9)2)17-16-12-6-4-3-5-11(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)=56.855 kcal/mol

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

Topological Properties
Globularity: 0.0178264	Sterimol/B1: 2.25852	Sterimol/B2: 2.8674	Sterimol/B3: 3.43415
Sterimol/B4: 6.80349	Sterimol/L: 14.9974

Surface and Volume Properties
Accessible surface: 488.676	Positive charged surface: 239.705	Negative charged surface: 248.971	Volume: 255.625
Hydrophobic surface: 382.86	Hydrophilic surface: 105.816

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:

MMs02446443
NCID-ZINC05181323