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MMsINC code: MMs03454421

Type: Neutral
Formula: C₁₀H₁₂N₈OS

SMILES:

S1C(n2c3ncnc(N)c3nc2)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C10H12N8OS/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)=72.0361 kcal/mol

Physical Properties
Molecular Weight: 292.327 g/mol	logS: -2.58489	SlogP: 1.1793	Reactive groups: 1

Topological Properties
Globularity: 0.100634	Sterimol/B1: 3.38314	Sterimol/B2: 3.62797	Sterimol/B3: 4.99015
Sterimol/B4: 5.27036	Sterimol/L: 13.9604

Surface and Volume Properties
Accessible surface: 473.975	Positive charged surface: 312.649	Negative charged surface: 161.326	Volume: 241.75
Hydrophobic surface: 166.824	Hydrophilic surface: 307.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.