MMsINC Database Search


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MMsINC code: MMs02210153

Type: Ionized
Formula: C₁₄H₉N₂O₄-

SMILES:

Oc1ccc(N=Nc2cc(ccc2)C(=O)[O-])cc1C=O

InChI:

InChI=1/C14H10N2O4/c17-8-10-7-12(4-5-13(10)18)16-15-11-3-1-2-9(6-11)14(19)20/h1-8,18H,(H,19,20)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.431 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -3.15169	SlogP: 1.9836	Reactive groups: 1

Topological Properties
Globularity: 0.0056012	Sterimol/B1: 2.28352	Sterimol/B2: 2.60084	Sterimol/B3: 2.77633
Sterimol/B4: 6.51853	Sterimol/L: 15.4619

Surface and Volume Properties
Accessible surface: 487.448	Positive charged surface: 232.945	Negative charged surface: 254.504	Volume: 238.375
Hydrophobic surface: 293.033	Hydrophilic surface: 194.415

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:

MMs02210152
NANOSIN-ZINC04737744