MMsINC Database Search


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MMsINC code: MMs02394106

Type: Neutral
Formula: C₈H₁₀N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)N)/CC

InChI:

InChI=1/C8H10N4O4/c1-2-5(10-11-8(9)13)6-3-4-7(16-6)12(14)15/h3-4H,2H2,1H3,(H3,9,11,13)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4193 kcal/mol

Physical Properties
Molecular Weight: 226.192 g/mol	logS: -3.07845	SlogP: 0.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0406812	Sterimol/B1: 2.06271	Sterimol/B2: 2.54902	Sterimol/B3: 3.38158
Sterimol/B4: 6.66637	Sterimol/L: 13.8151

Surface and Volume Properties
Accessible surface: 424.024	Positive charged surface: 212.59	Negative charged surface: 211.433	Volume: 189.875
Hydrophobic surface: 162.481	Hydrophilic surface: 261.543

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

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.