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MMsINC code: MMs03334410

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(N)c1/C(=N\O)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7974 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.2999	SlogP: -2.7332	Reactive groups: 0

Topological Properties
Globularity: 0.120288	Sterimol/B1: 2.61578	Sterimol/B2: 3.46339	Sterimol/B3: 3.64201
Sterimol/B4: 6.57631	Sterimol/L: 12.3718

Surface and Volume Properties
Accessible surface: 460.289	Positive charged surface: 331.718	Negative charged surface: 128.571	Volume: 224.125
Hydrophobic surface: 107.034	Hydrophilic surface: 353.255

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

MMs03334411
PUBCHEM-ZINC05647604