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MMsINC code: MMs03454197

Type: Neutral
Formula: C₁₀H₁₀N₈O₂

SMILES:

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

InChI:

InChI=1/C10H10N8O2/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(2-19)20-7/h1,3-4,6-7,19H,2H2,(H2,11,13,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7027 kcal/mol

Physical Properties
Molecular Weight: 274.244 g/mol	logS: -2.10525	SlogP: 0.5879	Reactive groups: 1

Topological Properties
Globularity: 0.0884047	Sterimol/B1: 2.22088	Sterimol/B2: 3.90283	Sterimol/B3: 5.17918
Sterimol/B4: 5.58379	Sterimol/L: 13.5108

Surface and Volume Properties
Accessible surface: 473.454	Positive charged surface: 314.769	Negative charged surface: 158.685	Volume: 226
Hydrophobic surface: 157.437	Hydrophilic surface: 316.017

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

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.