MMsINC Database Search


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MMsINC code: MMs03454248

Type: Neutral
Formula: C₁₁H₁₄N₈O₂

SMILES:

OC1C(N=[N+]=[N-])C(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H14N8O2/c12-10-8-11(15-3-14-10)19(4-16-8)6-1-5(2-20)7(9(6)21)17-18-13/h3-7,9,20-21H,1-2H2,(H2,12,14,15)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5273 kcal/mol

Physical Properties
Molecular Weight: 290.287 g/mol	logS: -1.58607	SlogP: 0.0971	Reactive groups: 1

Topological Properties
Globularity: 0.140243	Sterimol/B1: 2.49511	Sterimol/B2: 5.01379	Sterimol/B3: 5.45266
Sterimol/B4: 5.63266	Sterimol/L: 13.8598

Surface and Volume Properties
Accessible surface: 494.893	Positive charged surface: 346.456	Negative charged surface: 148.437	Volume: 249.875
Hydrophobic surface: 175.709	Hydrophilic surface: 319.184

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.