MMsINC Database Search


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

MMsINC code: MMs03784993

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O(Nc1ccc(N=NC(=O)c2ccncc2)cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H16N4O3/c25-19(14-15-4-2-1-3-5-15)27-24-18-8-6-17(7-9-18)22-23-20(26)16-10-12-21-13-11-16/h1-13,24H,14H2/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.916 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.31524	SlogP: 4.11847	Reactive groups: 0

Topological Properties
Globularity: 0.0179839	Sterimol/B1: 3.61719	Sterimol/B2: 3.61808	Sterimol/B3: 4.6163
Sterimol/B4: 5.87073	Sterimol/L: 22.4569

Surface and Volume Properties
Accessible surface: 655.984	Positive charged surface: 383.698	Negative charged surface: 272.285	Volume: 337.75
Hydrophobic surface: 543.574	Hydrophilic surface: 112.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.