MMsINC Database Search


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MMsINC code: MMs00457734

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

Oc1ccccc1N\N=C(\C(=O)[O-])/c1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-12-9-5-4-8-11(12)15-16-13(14(18)19)10-6-2-1-3-7-10/h1-9,15,17H,(H,18,19)/p-1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3015 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.20005	SlogP: 0.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0116718	Sterimol/B1: 2.52199	Sterimol/B2: 2.54216	Sterimol/B3: 3.35945
Sterimol/B4: 6.01524	Sterimol/L: 14.6506

Surface and Volume Properties
Accessible surface: 467.279	Positive charged surface: 238.342	Negative charged surface: 228.937	Volume: 236.625
Hydrophobic surface: 347.99	Hydrophilic surface: 119.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00457732
AURORAFEINCHEMIE-ZINC03896215