MMsINC Database Search


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MMsINC code: MMs03175935

Type: Neutral
Formula: C₁₀H₁₂N₈O₂

SMILES:

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

InChI:

InChI=1/C10H12N8O2/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(19)6(20-7)2-16-17-12/h3-7,19H,1-2H2,(H2,11,13,14)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6012 kcal/mol

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

Topological Properties
Globularity: 0.0884794	Sterimol/B1: 2.68712	Sterimol/B2: 3.21615	Sterimol/B3: 4.34863
Sterimol/B4: 5.74528	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 470.847	Positive charged surface: 315.593	Negative charged surface: 155.254	Volume: 231.75
Hydrophobic surface: 169.406	Hydrophilic surface: 301.441

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.