MMsINC Database Search


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

MMsINC code: MMs03175936

Type: Neutral
Formula: C₁₀H₁₂N₈O₂

SMILES:

O1C(CN=[N+]=[N-])C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N8O2/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(19)6(20-7)2-16-17-12/h3-7,19H,1-2H2,(H2,11,13,14)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0854 kcal/mol

Physical Properties
Molecular Weight: 276.26 g/mol	logS: -1.73565	SlogP: 0.4627	Reactive groups: 1

Topological Properties
Globularity: 0.0648049	Sterimol/B1: 2.097	Sterimol/B2: 2.99262	Sterimol/B3: 4.08724
Sterimol/B4: 7.31229	Sterimol/L: 13.7668

Surface and Volume Properties
Accessible surface: 482.997	Positive charged surface: 326.549	Negative charged surface: 156.447	Volume: 233.375
Hydrophobic surface: 179.239	Hydrophilic surface: 303.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.