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MMsINC code: MMs03218625

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O1C2n3c(nc4c3ncnc4N)CC2C(O)C1CO

InChI:

InChI=1/C11H13N5O3/c12-9-7-10(14-3-13-9)16-6(15-7)1-4-8(18)5(2-17)19-11(4)16/h3-5,8,11,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4946 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.25724	SlogP: -1.07313	Reactive groups: 0

Topological Properties
Globularity: 0.15074	Sterimol/B1: 2.37318	Sterimol/B2: 2.57346	Sterimol/B3: 4.86347
Sterimol/B4: 6.07045	Sterimol/L: 13.1071

Surface and Volume Properties
Accessible surface: 455.568	Positive charged surface: 352.886	Negative charged surface: 102.682	Volume: 224.5
Hydrophobic surface: 179.672	Hydrophilic surface: 275.896

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.