MMsINC Database Search


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MMsINC code: MMs02422148

Type: Neutral
Formula: C₁₁H₁₇N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(N=NN(C)C)C(=O)NC1=O

InChI:

InChI=1/C11H17N5O6/c1-15(2)14-13-5-3-16(11(21)12-9(5)20)10-8(19)7(18)6(4-17)22-10/h3,6-8,10,17-19H,4H2,1-2H3,(H,12,20,21)/b14-13-/t6-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.471 kcal/mol

Physical Properties
Molecular Weight: 315.286 g/mol	logS: 0.25051	SlogP: -2.2526	Reactive groups: 0

Topological Properties
Globularity: 0.088349	Sterimol/B1: 2.43645	Sterimol/B2: 4.45912	Sterimol/B3: 4.65871
Sterimol/B4: 5.36738	Sterimol/L: 14.2799

Surface and Volume Properties
Accessible surface: 497.542	Positive charged surface: 345.685	Negative charged surface: 151.857	Volume: 259.75
Hydrophobic surface: 260.322	Hydrophilic surface: 237.22

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.