MMsINC Database Search


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MMsINC code: MMs01919265

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

Oc1c(C)c(C)c(N=Nc2ccccc2C(=O)[O-])cc1C

InChI:

InChI=1/C16H16N2O3/c1-9-8-14(10(2)11(3)15(9)19)18-17-13-7-5-4-6-12(13)16(20)21/h4-8,19H,1-3H3,(H,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0041 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -3.62699	SlogP: 3.09636	Reactive groups: 0

Topological Properties
Globularity: 0.0148164	Sterimol/B1: 2.18142	Sterimol/B2: 2.50684	Sterimol/B3: 2.69186
Sterimol/B4: 7.6371	Sterimol/L: 14.5555

Surface and Volume Properties
Accessible surface: 510.388	Positive charged surface: 268.575	Negative charged surface: 241.813	Volume: 272.375
Hydrophobic surface: 404.986	Hydrophilic surface: 105.402

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:

MMs01919264
IBS-ZINC05053454