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MMsINC code: MMs02446924

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2OCC

InChI:

InChI=1/C11H15N5O5/c1-2-20-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)21-11/h4-5,7-8,11,17-19H,2-3H2,1H3/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.637 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.97147	SlogP: -1.673	Reactive groups: 0

Topological Properties
Globularity: 0.0689192	Sterimol/B1: 2.78506	Sterimol/B2: 3.15513	Sterimol/B3: 3.90136
Sterimol/B4: 6.08603	Sterimol/L: 15.4809

Surface and Volume Properties
Accessible surface: 509.473	Positive charged surface: 371.516	Negative charged surface: 137.957	Volume: 249.125
Hydrophobic surface: 225.176	Hydrophilic surface: 284.297

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

MMs02446925
NCID-ZINC05187505