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MMsINC code: MMs03317869

Type: Neutral
Formula: C₁₀H₁₂N₈O₂

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(N=[N+]=[N-])CC1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3804 kcal/mol

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

Topological Properties
Globularity: 0.075351	Sterimol/B1: 2.097	Sterimol/B2: 4.51199	Sterimol/B3: 4.75877
Sterimol/B4: 5.43225	Sterimol/L: 13.787

Surface and Volume Properties
Accessible surface: 481.96	Positive charged surface: 335.497	Negative charged surface: 146.463	Volume: 233.5
Hydrophobic surface: 184.666	Hydrophilic surface: 297.294

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

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Ions/Tautomers related molecules: no related molecules available.