MMsINC Database Search


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MMsINC code: MMs02501013

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)=39.8037 kcal/mol

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

Topological Properties
Globularity: 0.159374	Sterimol/B1: 4.09316	Sterimol/B2: 4.25853	Sterimol/B3: 4.64617
Sterimol/B4: 5.65589	Sterimol/L: 13.4692

Surface and Volume Properties
Accessible surface: 506.39	Positive charged surface: 401.272	Negative charged surface: 105.117	Volume: 249.125
Hydrophobic surface: 283.414	Hydrophilic surface: 222.976

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.