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MMsINC code: MMs02388241

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(C(=O)NN)c1N

InChI:

InChI=1/C9H15N5O5/c10-7-4(8(18)13-11)12-2-14(7)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-17H,1,10-11H2,(H,13,18)/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.131 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.13519	SlogP: -3.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0657408	Sterimol/B1: 2.64486	Sterimol/B2: 3.27568	Sterimol/B3: 3.51324
Sterimol/B4: 5.79991	Sterimol/L: 14.8562

Surface and Volume Properties
Accessible surface: 469.272	Positive charged surface: 344.775	Negative charged surface: 124.497	Volume: 226.5
Hydrophobic surface: 146.767	Hydrophilic surface: 322.505

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02388242
NCID-ZINC04430488