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MMsINC code: MMs03203896

Type: Neutral
Formula: C₁₅H₁₉N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N(c3n(c(C)c(n3)C)C(=O)c2nc1)C

InChI:

InChI=1/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.317 kcal/mol

Physical Properties
Molecular Weight: 349.347 g/mol	logS: -1.89961	SlogP: -0.82676	Reactive groups: 0

Topological Properties
Globularity: 0.0436756	Sterimol/B1: 2.52398	Sterimol/B2: 2.96755	Sterimol/B3: 3.9527
Sterimol/B4: 6.28138	Sterimol/L: 16.1898

Surface and Volume Properties
Accessible surface: 556.917	Positive charged surface: 404.978	Negative charged surface: 151.939	Volume: 302
Hydrophobic surface: 333.8	Hydrophilic surface: 223.117

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03203897
PUBCHEM-ZINC05116112