MMsINC Database Search


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

MMsINC code: MMs00737676

Type: Neutral
Formula: C₁₄H₉N₅O₄

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1ncnn1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9N5O4/c20-18(21)12-6-4-11(5-7-12)17-14(15-9-16-17)10-2-1-3-13(8-10)19(22)23/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.714 kcal/mol

Physical Properties
Molecular Weight: 311.257 g/mol	logS: -5.96737	SlogP: 2.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0647115	Sterimol/B1: 2.097	Sterimol/B2: 2.98977	Sterimol/B3: 4.13115
Sterimol/B4: 8.25418	Sterimol/L: 14.6253

Surface and Volume Properties
Accessible surface: 492.682	Positive charged surface: 207.128	Negative charged surface: 285.554	Volume: 258.125
Hydrophobic surface: 261.85	Hydrophilic surface: 230.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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.