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MMsINC code: MMs02464169

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CN2C1=NC(=NC2=O)N

InChI:

InChI=1/C10H13N5O5/c11-8-12-9-14(1-2-15(9)10(19)13-8)7-6(18)5(17)4(3-16)20-7/h1-2,4-7,16-18H,3H2,(H2,11,13,19)/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9187 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.26127	SlogP: -2.6815	Reactive groups: 0

Topological Properties
Globularity: 0.0600503	Sterimol/B1: 2.51914	Sterimol/B2: 3.15151	Sterimol/B3: 3.51974
Sterimol/B4: 7.24435	Sterimol/L: 13.414

Surface and Volume Properties
Accessible surface: 462.332	Positive charged surface: 304.213	Negative charged surface: 158.119	Volume: 228.75
Hydrophobic surface: 151.118	Hydrophilic surface: 311.214

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02464170
NCID-ZINC05462236