MMsINC Database Search


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MMsINC code: MMs02501017

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1NC=1N=C(OC)N(C)C(=O)C=1

InChI:

InChI=1/C11H17N3O6/c1-14-7(16)3-6(13-11(14)19-2)12-10-9(18)8(17)5(4-15)20-10/h3,5,8-10,12,15,17-18H,4H2,1-2H3/t5-,8+,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2863 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -0.32372	SlogP: -2.6692	Reactive groups: 0

Topological Properties
Globularity: 0.161884	Sterimol/B1: 4.11404	Sterimol/B2: 4.15961	Sterimol/B3: 4.60587
Sterimol/B4: 5.45199	Sterimol/L: 13.4713

Surface and Volume Properties
Accessible surface: 505.168	Positive charged surface: 398.71	Negative charged surface: 106.457	Volume: 249.375
Hydrophobic surface: 286.672	Hydrophilic surface: 218.496

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.