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MMsINC code: MMs03482235

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(OC)C1n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.535 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -1.01084	SlogP: -2.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0990394	Sterimol/B1: 2.27291	Sterimol/B2: 2.36174	Sterimol/B3: 4.62309
Sterimol/B4: 7.26654	Sterimol/L: 13.457

Surface and Volume Properties
Accessible surface: 496.646	Positive charged surface: 376.823	Negative charged surface: 119.822	Volume: 246.375
Hydrophobic surface: 212.46	Hydrophilic surface: 284.186

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: no related molecules available.