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MMsINC code: MMs02460935

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O1C2C(OC(OC)CC2N=[N+]=[N-])COC1c1ccccc1

InChI:

InChI=1/C14H17N3O4/c1-18-12-7-10(16-17-15)13-11(20-12)8-19-14(21-13)9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10-,11-,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9797 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.35603	SlogP: 2.6364	Reactive groups: 1

Topological Properties
Globularity: 0.0544271	Sterimol/B1: 2.54297	Sterimol/B2: 3.01793	Sterimol/B3: 3.76914
Sterimol/B4: 8.12462	Sterimol/L: 15.8925

Surface and Volume Properties
Accessible surface: 524.674	Positive charged surface: 338.632	Negative charged surface: 186.042	Volume: 265.875
Hydrophobic surface: 415.597	Hydrophilic surface: 109.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.