MMsINC Database Search


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MMsINC code: MMs02444031

Type: Neutral
Formula: C₉H₁₇N₃O₇

SMILES:

O1C(CO)C(O)C(NC(=O)N(N=O)C)C(O)C1OC

InChI:

InChI=1/C9H17N3O7/c1-12(11-17)9(16)10-5-6(14)4(3-13)19-8(18-2)7(5)15/h4-8,13-15H,3H2,1-2H3,(H,10,16)/t4-,5-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5416 kcal/mol

Physical Properties
Molecular Weight: 279.249 g/mol	logS: 0.25509	SlogP: -2.2368	Reactive groups: 0

Topological Properties
Globularity: 0.242645	Sterimol/B1: 4.08428	Sterimol/B2: 4.64334	Sterimol/B3: 4.8227
Sterimol/B4: 5.54461	Sterimol/L: 12.4347

Surface and Volume Properties
Accessible surface: 483.132	Positive charged surface: 349.098	Negative charged surface: 134.034	Volume: 231.375
Hydrophobic surface: 311.145	Hydrophilic surface: 171.987

Pharmacophoric Properties
Hydrogen bond donors: 4	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.