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MMsINC code: MMs03310297

Type: Neutral
Formula: C₁₆H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C16H13N5O4/c1-19-10-11(13-4-2-3-5-15(13)19)9-17-18-14-7-6-12(20(22)23)8-16(14)21(24)25/h2-10,18H,1H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.207 kcal/mol

Physical Properties
Molecular Weight: 339.311 g/mol	logS: -4.77128	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.00433613	Sterimol/B1: 2.27175	Sterimol/B2: 2.64188	Sterimol/B3: 4.01066
Sterimol/B4: 6.44239	Sterimol/L: 16.8319

Surface and Volume Properties
Accessible surface: 561.799	Positive charged surface: 251.083	Negative charged surface: 305.521	Volume: 297.875
Hydrophobic surface: 348.383	Hydrophilic surface: 213.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.