MMsINC Database Search


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

MMsINC code: MMs01363923

Type: Neutral
Formula: C₁₈H₁₂N₄O₃

SMILES:

O=C1NNC(=O)c2c1c(NC(=O)\C(=C/c1ccccc1)\C#N)ccc2

InChI:

InChI=1/C18H12N4O3/c19-10-12(9-11-5-2-1-3-6-11)16(23)20-14-8-4-7-13-15(14)18(25)22-21-17(13)24/h1-9H,(H,20,23)(H,21,24)(H,22,25)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.799 kcal/mol

Physical Properties
Molecular Weight: 332.319 g/mol	logS: -4.80067	SlogP: 1.62048	Reactive groups: 0

Topological Properties
Globularity: 0.082192	Sterimol/B1: 2.85293	Sterimol/B2: 2.96636	Sterimol/B3: 4.44339
Sterimol/B4: 8.19246	Sterimol/L: 14.9927

Surface and Volume Properties
Accessible surface: 551.03	Positive charged surface: 303.849	Negative charged surface: 247.181	Volume: 296.5
Hydrophobic surface: 321.406	Hydrophilic surface: 229.624

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.