MMsINC Database Search


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

MMsINC code: MMs01302899

Type: Neutral
Formula: C₁₉H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nn(cc1C=C(C#N)C#N)-c1ccccc1

InChI:

InChI=1/C19H11N5O2/c20-11-14(12-21)9-16-13-23(17-6-2-1-3-7-17)22-19(16)15-5-4-8-18(10-15)24(25)26/h1-10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 341.33 g/mol	logS: -5.96791	SlogP: 3.87807	Reactive groups: 0

Topological Properties
Globularity: 0.0235484	Sterimol/B1: 2.84013	Sterimol/B2: 3.15077	Sterimol/B3: 3.93567
Sterimol/B4: 9.74787	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 584.548	Positive charged surface: 237.12	Negative charged surface: 347.428	Volume: 311.625
Hydrophobic surface: 340.132	Hydrophilic surface: 244.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.