MMsINC Database Search


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MMsINC code: MMs01924853

Type: Neutral
Formula: C₁₈H₁₄N₄O₄

SMILES:

O(C)c1cc2[nH]c3c(NC(=O)N(\N=C\c4cc(O)ccc4)C3=O)c2cc1

InChI:

InChI=1/C18H14N4O4/c1-26-12-5-6-13-14(8-12)20-16-15(13)21-18(25)22(17(16)24)19-9-10-3-2-4-11(23)7-10/h2-9,20,23H,1H3,(H,21,25)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8194 kcal/mol

Physical Properties
Molecular Weight: 350.334 g/mol	logS: -3.9703	SlogP: 2.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0244173	Sterimol/B1: 3.10127	Sterimol/B2: 3.43938	Sterimol/B3: 3.46442
Sterimol/B4: 5.10401	Sterimol/L: 20.296

Surface and Volume Properties
Accessible surface: 589.682	Positive charged surface: 357.293	Negative charged surface: 227.269	Volume: 305.125
Hydrophobic surface: 380.883	Hydrophilic surface: 208.799

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.