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MMsINC code: MMs03779455

Type: Neutral
Formula: C₁₁H₁₄N₈O₂

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1n1c2nc(nc(c2nc1)C)N

InChI:

InChI=1/C11H14N8O2/c1-5-9-10(16-11(12)15-5)19(4-14-9)8-2-6(17-18-13)7(3-20)21-8/h4,6-8,20H,2-3H2,1H3,(H2,12,15,16)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7715 kcal/mol

Physical Properties
Molecular Weight: 290.287 g/mol	logS: -2.33952	SlogP: 0.77112	Reactive groups: 1

Topological Properties
Globularity: 0.0965034	Sterimol/B1: 2.47538	Sterimol/B2: 3.84844	Sterimol/B3: 4.27674
Sterimol/B4: 6.77153	Sterimol/L: 13.8051

Surface and Volume Properties
Accessible surface: 515.689	Positive charged surface: 348.75	Negative charged surface: 166.939	Volume: 250.375
Hydrophobic surface: 245.872	Hydrophilic surface: 269.817

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.