MMsINC Database Search


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

MMsINC code: MMs00290478

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N3O2/c19-18(20)12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)17-15/h1-10H,(H,16,17)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0657 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -4.67391	SlogP: 3.6415	Reactive groups: 0

Topological Properties
Globularity: 2.5458e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10297	Sterimol/B3: 3.43358
Sterimol/B4: 4.41759	Sterimol/L: 17.5328

Surface and Volume Properties
Accessible surface: 501.435	Positive charged surface: 226.491	Negative charged surface: 274.944	Volume: 245
Hydrophobic surface: 376.425	Hydrophilic surface: 125.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.