MMsINC Database Search


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

MMsINC code: MMs01910903

Type: Neutral
Formula: C₁₈H₁₂N₆O₄

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1cc([N+](=O)[O-])
ccc1

InChI:

InChI=1/C18H12N6O4/c25-17(23-22-16-12-6-1-2-7-13(12)19-18(16)26)15-9-14(20-21-15)10-4-3-5-11(8-10)24(27)28/h1-9H,(H,20,21)(H,23,25)(H,19,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.241 kcal/mol

Physical Properties
Molecular Weight: 376.332 g/mol	logS: -5.96225	SlogP: 2.0711	Reactive groups: 0

Topological Properties
Globularity: 0.000156558	Sterimol/B1: 2.097	Sterimol/B2: 2.24802	Sterimol/B3: 2.70305
Sterimol/B4: 6.24537	Sterimol/L: 21.3731

Surface and Volume Properties
Accessible surface: 620.805	Positive charged surface: 288.702	Negative charged surface: 332.103	Volume: 319.375
Hydrophobic surface: 341.277	Hydrophilic surface: 279.528

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.