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MMsINC code: MMs00058805

Type: Neutral
Formula: C₁₀H₁₂N₅O₆P

SMILES:

P1(OC2C(O1)C(OC2CO)n1c2ncnc(N)c2nc1)(O)=O

InChI:

InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7129 kcal/mol

Physical Properties
Molecular Weight: 329.209 g/mol	logS: -1.44682	SlogP: -1.7921	Reactive groups: 0

Topological Properties
Globularity: 0.188171	Sterimol/B1: 2.13167	Sterimol/B2: 3.2303	Sterimol/B3: 5.08127
Sterimol/B4: 6.7813	Sterimol/L: 13.5836

Surface and Volume Properties
Accessible surface: 488.043	Positive charged surface: 346.72	Negative charged surface: 141.324	Volume: 248.5
Hydrophobic surface: 163.638	Hydrophilic surface: 324.405

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00058806
APOLLO-ZINC04293703