MMsINC Database Search


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

MMsINC code: MMs00355950

Type: Neutral
Formula: C₁₅H₁₁N₅O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H11N5O4/c21-19(22)11-5-6-14(15(7-11)20(23)24)18-17-9-10-8-16-13-4-2-1-3-12(10)13/h1-9,16,18H/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.405 kcal/mol

Physical Properties
Molecular Weight: 325.284 g/mol	logS: -4.87727	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.00226975	Sterimol/B1: 2.35507	Sterimol/B2: 2.5557	Sterimol/B3: 2.83353
Sterimol/B4: 7.50857	Sterimol/L: 16.0167

Surface and Volume Properties
Accessible surface: 539.9	Positive charged surface: 213.259	Negative charged surface: 320.188	Volume: 277.625
Hydrophobic surface: 293.123	Hydrophilic surface: 246.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.