MMsINC Database Search


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MMsINC code: MMs03780410

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

Oc1ccc(N=Nc2ccccc2C(=O)[O-])cc1C

InChI:

InChI=1/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)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)=50.3608 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.30605	SlogP: 2.47952	Reactive groups: 0

Topological Properties
Globularity: 0.0072796	Sterimol/B1: 2.3173	Sterimol/B2: 2.43388	Sterimol/B3: 2.96649
Sterimol/B4: 6.37299	Sterimol/L: 14.4837

Surface and Volume Properties
Accessible surface: 469.685	Positive charged surface: 230.695	Negative charged surface: 238.99	Volume: 237
Hydrophobic surface: 357.302	Hydrophilic surface: 112.383

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:

MMs03780409
PUBCHEM-ZINC06522023