MMsINC Database Search


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

MMsINC code: MMs02204165

Type: Neutral
Formula: C₁₈H₁₁N₃O₃

SMILES:

O=C1N\C(\c2c1cccc2[N+](=O)[O-])=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H11N3O3/c22-18-13-5-3-7-16(21(23)24)17(13)15(20-18)10-12-9-8-11-4-1-2-6-14(11)19-12/h1-10H,(H,20,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8423 kcal/mol

Physical Properties
Molecular Weight: 317.304 g/mol	logS: -5.52437	SlogP: 3.3845	Reactive groups: 0

Topological Properties
Globularity: 0.00313393	Sterimol/B1: 2.50534	Sterimol/B2: 2.52522	Sterimol/B3: 4.50753
Sterimol/B4: 5.58937	Sterimol/L: 16.0939

Surface and Volume Properties
Accessible surface: 520.433	Positive charged surface: 239.151	Negative charged surface: 276.091	Volume: 280.5
Hydrophobic surface: 374.726	Hydrophilic surface: 145.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.