MMsINC Database Search


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MMsINC code: MMs02443075

Type: Ionized
Formula: C₁₄H₁₁N₂O₄-

SMILES:

O(C)c1cc(N=Nc2ccccc2C(=O)[O-])ccc1O

InChI:

InChI=1/C14H12N2O4/c1-20-13-8-9(6-7-12(13)17)15-16-11-5-3-2-4-10(11)14(18)19/h2-8,17H,1H3,(H,18,19)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7011 kcal/mol

Physical Properties
Molecular Weight: 271.252 g/mol	logS: -3.19596	SlogP: 2.1797	Reactive groups: 0

Topological Properties
Globularity: 0.00739575	Sterimol/B1: 2.40107	Sterimol/B2: 2.45465	Sterimol/B3: 2.48298
Sterimol/B4: 7.02151	Sterimol/L: 14.2462

Surface and Volume Properties
Accessible surface: 485.784	Positive charged surface: 270.659	Negative charged surface: 215.125	Volume: 247.125
Hydrophobic surface: 365.784	Hydrophilic surface: 120

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02443074
NCID-ZINC05120864