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MMsINC code: MMs02464582

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C11H15N5O5/c1-3(17)7-5(18)6(19)10(21-7)16-2-13-4-8(16)14-11(12)15-9(4)20/h2-3,5-7,10,17-19H,1H3,(H3,12,14,15,20)/t3-,5-,6+,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.715 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.99287	SlogP: -2.3318	Reactive groups: 0

Topological Properties
Globularity: 0.108671	Sterimol/B1: 2.4524	Sterimol/B2: 3.48516	Sterimol/B3: 4.9767
Sterimol/B4: 5.10312	Sterimol/L: 14.1448

Surface and Volume Properties
Accessible surface: 475.06	Positive charged surface: 337.244	Negative charged surface: 137.816	Volume: 246.125
Hydrophobic surface: 160.482	Hydrophilic surface: 314.578

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.