MMsINC Database Search


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MMsINC code: MMs02454034

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

O1C2C3OCC(NC(=O)N(N=O)C)C3OC2OC1(C)C

InChI:

InChI=1/C11H17N3O6/c1-11(2)19-8-7-6(18-9(8)20-11)5(4-17-7)12-10(15)14(3)13-16/h5-9H,4H2,1-3H3,(H,12,15)/t5-,6-,7+,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2469 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -1.64587	SlogP: -0.047	Reactive groups: 0

Topological Properties
Globularity: 0.0978609	Sterimol/B1: 2.12798	Sterimol/B2: 3.43641	Sterimol/B3: 4.83723
Sterimol/B4: 6.04654	Sterimol/L: 14.4353

Surface and Volume Properties
Accessible surface: 487.849	Positive charged surface: 331.652	Negative charged surface: 156.197	Volume: 245.375
Hydrophobic surface: 357.586	Hydrophilic surface: 130.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.