MMsINC Database Search


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MMsINC code: MMs02381725

Type: Neutral
Formula: C₈H₁₅N₃O₇

SMILES:

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

InChI:

InChI=1/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)/t4-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5137 kcal/mol

Physical Properties
Molecular Weight: 265.222 g/mol	logS: 0.73993	SlogP: -3.0483	Reactive groups: 1

Topological Properties
Globularity: 0.0837464	Sterimol/B1: 2.92163	Sterimol/B2: 3.00084	Sterimol/B3: 4.1226
Sterimol/B4: 4.41901	Sterimol/L: 15.3249

Surface and Volume Properties
Accessible surface: 461.255	Positive charged surface: 293.533	Negative charged surface: 167.722	Volume: 217.25
Hydrophobic surface: 227.19	Hydrophilic surface: 234.065

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.