MMsINC Database Search


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MMsINC code: MMs02411064

Type: Neutral
Formula: C₁₄H₁₆N₄O₆

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C14H16N4O6/c1-7(19)22-4-10-9(23-8(2)20)3-11(24-10)18-6-17-12-13(18)15-5-16-14(12)21/h5-6,9-11H,3-4H2,1-2H3,(H,15,16,21)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7511 kcal/mol

Physical Properties
Molecular Weight: 336.304 g/mol	logS: -2.25518	SlogP: 0.1641	Reactive groups: 0

Topological Properties
Globularity: 0.093474	Sterimol/B1: 2.23183	Sterimol/B2: 3.73419	Sterimol/B3: 3.96187
Sterimol/B4: 10.828	Sterimol/L: 15.1602

Surface and Volume Properties
Accessible surface: 584.768	Positive charged surface: 385.436	Negative charged surface: 199.332	Volume: 288.625
Hydrophobic surface: 353.897	Hydrophilic surface: 230.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.