MMsINC Database Search


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MMsINC code: MMs03130301

Type: Neutral
Formula: C₆H₁₀N₆O₄

SMILES:

O1C(CN=[N+]=[N-])C(O)C(N=[N+]=[N-])C(O)C1O

InChI:

InChI=1/C6H10N6O4/c7-11-9-1-2-4(13)3(10-12-8)5(14)6(15)16-2/h2-6,13-15H,1H2/t2-,3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8039 kcal/mol

Physical Properties
Molecular Weight: 230.184 g/mol	logS: 0.51263	SlogP: -0.5854	Reactive groups: 1

Topological Properties
Globularity: 0.215076	Sterimol/B1: 3.20955	Sterimol/B2: 3.23769	Sterimol/B3: 3.86652
Sterimol/B4: 4.22563	Sterimol/L: 12.5704

Surface and Volume Properties
Accessible surface: 397.776	Positive charged surface: 217.87	Negative charged surface: 179.906	Volume: 177.5
Hydrophobic surface: 112.201	Hydrophilic surface: 285.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.