MMsINC Database Search


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MMsINC code: MMs02482866

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1c(cccc1O)\C=N/N=C\c1cccc(O)c1O

InChI:

InChI=1/C14H12N2O4/c17-11-5-1-3-9(13(11)19)7-15-16-8-10-4-2-6-12(18)14(10)20/h1-8,17-20H/b15-7-,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.431 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.0451	SlogP: 1.962	Reactive groups: 0

Topological Properties
Globularity: 0.00690329	Sterimol/B1: 2.31935	Sterimol/B2: 2.34532	Sterimol/B3: 2.56039
Sterimol/B4: 6.28017	Sterimol/L: 15.6864

Surface and Volume Properties
Accessible surface: 492.933	Positive charged surface: 317.491	Negative charged surface: 175.442	Volume: 245.25
Hydrophobic surface: 265.7	Hydrophilic surface: 227.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.