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MMsINC code: MMs02043468

Type: Ionized
Formula: C₁₃H₁₇N₆O₄-

SMILES:

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

InChI:

InChI=1/C13H17N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-21H,3H2,1-2H3/q-1/b17-5+/t7-,9+,10+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2392 kcal/mol

Physical Properties
Molecular Weight: 321.317 g/mol	logS: -1.40047	SlogP: -0.8071	Reactive groups: 0

Topological Properties
Globularity: 0.0453105	Sterimol/B1: 2.03367	Sterimol/B2: 3.71544	Sterimol/B3: 3.95399
Sterimol/B4: 6.70118	Sterimol/L: 17.3474

Surface and Volume Properties
Accessible surface: 558.246	Positive charged surface: 437.255	Negative charged surface: 120.991	Volume: 284
Hydrophobic surface: 338.018	Hydrophilic surface: 220.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02043467
IFLAB-ZINC04338553