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MMsINC code: MMs02400756

Type: Ionized
Formula: C₁₃H₁₉N₅O₄

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc([N+](C)(C)C)c2nc1

InChI:

InChI=1/C13H19N5O4/c1-18(2,3)12-8-11(14-5-15-12)17(6-16-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-20H,4H2,1-3H3/t7-,9+,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2399 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.11035	SlogP: -0.8318	Reactive groups: 0

Topological Properties
Globularity: 0.103284	Sterimol/B1: 2.10522	Sterimol/B2: 2.81018	Sterimol/B3: 5.0356
Sterimol/B4: 6.75549	Sterimol/L: 14.478

Surface and Volume Properties
Accessible surface: 508.835	Positive charged surface: 413.583	Negative charged surface: 95.2521	Volume: 277.875
Hydrophobic surface: 296.539	Hydrophilic surface: 212.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 1
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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Parent related molecule:

MMs02400755
NCID-ZINC04758481