MMsINC Database Search


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

MMsINC code: MMs01287117

Type: Neutral
Formula: C₁₄H₁₁N₄O₃+

SMILES:

O=C(Nc1[nH+]c2c([nH]1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H10N4O3/c19-13(9-5-7-10(8-6-9)18(20)21)17-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H2,15,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8514 kcal/mol

Physical Properties
Molecular Weight: 283.267 g/mol	logS: -5.14215	SlogP: 2.1425	Reactive groups: 0

Topological Properties
Globularity: 0.00727232	Sterimol/B1: 2.36431	Sterimol/B2: 2.60798	Sterimol/B3: 3.08443
Sterimol/B4: 4.78928	Sterimol/L: 17.3817

Surface and Volume Properties
Accessible surface: 499.773	Positive charged surface: 259.762	Negative charged surface: 240.011	Volume: 248.625
Hydrophobic surface: 304.068	Hydrophilic surface: 195.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.