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MMsINC code: MMs01956955

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc2[nH]cc(c2cc1)\C=N\Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H15N3O3/c1-23-14-6-7-15-12(9-18-16(15)8-14)10-19-20-13-4-2-11(3-5-13)17(21)22/h2-10,18,20H,1H3,(H,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0978 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.31659	SlogP: 3.3207	Reactive groups: 0

Topological Properties
Globularity: 0.00275501	Sterimol/B1: 2.29815	Sterimol/B2: 2.37436	Sterimol/B3: 2.37603
Sterimol/B4: 9.41842	Sterimol/L: 15.9131

Surface and Volume Properties
Accessible surface: 560.971	Positive charged surface: 341.642	Negative charged surface: 213.351	Volume: 289.875
Hydrophobic surface: 361.227	Hydrophilic surface: 199.744

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

MMs01956956
IBS-ZINC05576959