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MMsINC code: MMs02418482

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2nc(ncc2nc1)N

InChI:

InChI=1/C10H13N5O3/c11-10-12-2-5-9(14-10)15(4-13-5)8-1-6(17)7(3-16)18-8/h2,4,6-8,16-17H,1,3H2,(H2,11,12,14)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0736 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.65747	SlogP: -0.8553	Reactive groups: 0

Topological Properties
Globularity: 0.0913871	Sterimol/B1: 2.73506	Sterimol/B2: 3.63373	Sterimol/B3: 3.83298
Sterimol/B4: 5.46753	Sterimol/L: 13.5798

Surface and Volume Properties
Accessible surface: 453.183	Positive charged surface: 361.871	Negative charged surface: 91.3117	Volume: 219.25
Hydrophobic surface: 217.99	Hydrophilic surface: 235.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.