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MMsINC code: MMs03176810

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(CO)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O4/c12-9-7-10(14-3-13-9)16(4-15-7)11-8(19)5(1-17)6(2-18)20-11/h3-6,8,11,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0571 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.03901	SlogP: -1.6369	Reactive groups: 0

Topological Properties
Globularity: 0.067998	Sterimol/B1: 2.43902	Sterimol/B2: 2.88262	Sterimol/B3: 3.78769
Sterimol/B4: 6.02946	Sterimol/L: 13.9182

Surface and Volume Properties
Accessible surface: 458.867	Positive charged surface: 358.098	Negative charged surface: 100.77	Volume: 236
Hydrophobic surface: 171.792	Hydrophilic surface: 287.075

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.