MMsINC Database Search


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MMsINC code: MMs03307404

Type: Neutral
Formula: C₉H₁₇N₃O₇

SMILES:

OC(C(NC(=O)N(N=O)CC)C=O)C(O)C(O)CO

InChI:

InChI=1/C9H17N3O7/c1-2-12(11-19)9(18)10-5(3-13)7(16)8(17)6(15)4-14/h3,5-8,14-17H,2,4H2,1H3,(H,10,18)/t5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8979 kcal/mol

Physical Properties
Molecular Weight: 279.249 g/mol	logS: 0.41272	SlogP: -2.6582	Reactive groups: 1

Topological Properties
Globularity: 0.156173	Sterimol/B1: 2.25606	Sterimol/B2: 2.80913	Sterimol/B3: 5.73462
Sterimol/B4: 6.5692	Sterimol/L: 12.6842

Surface and Volume Properties
Accessible surface: 469.051	Positive charged surface: 287.405	Negative charged surface: 181.646	Volume: 234.625
Hydrophobic surface: 242.818	Hydrophilic surface: 226.233

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.