MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02500131

Type: Neutral
Formula: C₂₃H₁₅N₃O₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3)C1=O)cc(N=Nc1ccccc1C(O)=O)cc2

InChI:

InChI=1/C23H15N3O5/c27-21(24-15-6-2-1-3-7-15)18-13-14-12-16(10-11-20(14)31-23(18)30)25-26-19-9-5-4-8-17(19)22(28)29/h1-13H,(H,24,27)(H,28,29)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.202 kcal/mol

Physical Properties
Molecular Weight: 413.389 g/mol	logS: -6.63922	SlogP: 4.7413	Reactive groups: 0

Topological Properties
Globularity: 0.00327307	Sterimol/B1: 2.47992	Sterimol/B2: 2.86481	Sterimol/B3: 4.18455
Sterimol/B4: 5.97354	Sterimol/L: 21.8455

Surface and Volume Properties
Accessible surface: 665.246	Positive charged surface: 351.867	Negative charged surface: 313.379	Volume: 369.125
Hydrophobic surface: 494.966	Hydrophilic surface: 170.28

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02500132
NCID-ZINC05810553