MMsINC Database Search


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MMsINC code: MMs02451802

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1cc(O)ccc1\C=N/NC(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.319 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.4523	SlogP: 1.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0388935	Sterimol/B1: 2.78216	Sterimol/B2: 3.36836	Sterimol/B3: 3.53702
Sterimol/B4: 6.07212	Sterimol/L: 13.8218

Surface and Volume Properties
Accessible surface: 483.935	Positive charged surface: 280.928	Negative charged surface: 203.007	Volume: 242.75
Hydrophobic surface: 254.102	Hydrophilic surface: 229.833

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.