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MMsINC code: MMs03454286

Type: Neutral
Formula: C₁₀H₁₂N₈O₂

SMILES:

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

InChI:

InChI=1/C10H12N8O2/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(2-19)20-7/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)=59.5166 kcal/mol

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

Topological Properties
Globularity: 0.142186	Sterimol/B1: 2.43372	Sterimol/B2: 2.78532	Sterimol/B3: 5.29933
Sterimol/B4: 6.56465	Sterimol/L: 13.5876

Surface and Volume Properties
Accessible surface: 477.523	Positive charged surface: 330.994	Negative charged surface: 146.529	Volume: 233.375
Hydrophobic surface: 181.315	Hydrophilic surface: 296.208

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.