MMsINC Database Search


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MMsINC code: MMs03504094

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

O1C(CO)C(O)CC1n1c2N=C3N(C(O)CC(N3)C)C(=O)c2nc1

InChI:

InChI=1/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7+,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1814 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -1.214	SlogP: -1.2372	Reactive groups: 0

Topological Properties
Globularity: 0.0524587	Sterimol/B1: 2.48274	Sterimol/B2: 2.60541	Sterimol/B3: 3.88596
Sterimol/B4: 6.76541	Sterimol/L: 16.0345

Surface and Volume Properties
Accessible surface: 555.588	Positive charged surface: 411.036	Negative charged surface: 144.552	Volume: 289.375
Hydrophobic surface: 290.033	Hydrophilic surface: 265.555

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.