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MMsINC code: MMs02262127

Type: Neutral
Formula: C₁₃H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CN3C(=NC(=O)C=C3)c2nc1

InChI:

InChI=1/C13H13N5O5/c19-3-6-9(21)10(22)13(23-6)18-5-14-8-11(18)15-4-17-2-1-7(20)16-12(8)17/h1-2,4-6,9-10,13,19,21-22H,3H2/t6-,9-,10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.057 kcal/mol

Physical Properties
Molecular Weight: 319.277 g/mol	logS: -1.41223	SlogP: -1.634	Reactive groups: 0

Topological Properties
Globularity: 0.0375656	Sterimol/B1: 2.99611	Sterimol/B2: 3.11904	Sterimol/B3: 3.95738
Sterimol/B4: 4.165	Sterimol/L: 15.6998

Surface and Volume Properties
Accessible surface: 512.119	Positive charged surface: 345.752	Negative charged surface: 166.367	Volume: 264.125
Hydrophobic surface: 241.759	Hydrophilic surface: 270.36

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02262128
NCID-ZINC01611490