MMsINC Database Search


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MMsINC code: MMs00493941

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(O)c(O)cc1

InChI:

InChI=1/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.81 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.74251	SlogP: 3.0235	Reactive groups: 0

Topological Properties
Globularity: 0.00338624	Sterimol/B1: 2.04723	Sterimol/B2: 2.3628	Sterimol/B3: 2.38598
Sterimol/B4: 9.25601	Sterimol/L: 17.7838

Surface and Volume Properties
Accessible surface: 592.89	Positive charged surface: 365.805	Negative charged surface: 215.986	Volume: 311.875
Hydrophobic surface: 429.351	Hydrophilic surface: 163.539

Pharmacophoric Properties
Hydrogen bond donors: 3	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.