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MMsINC code: MMs02390585

Type: Ionized
Formula: C₁₁H₁₃N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2nc(OC)ncc2nc1

InChI:

InChI=1/C11H13N4O5/c1-19-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)20-10/h2,4,6-8,10,16-17H,3H2,1H3/q-1/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4728 kcal/mol

Physical Properties
Molecular Weight: 281.248 g/mol	logS: -1.65418	SlogP: -1.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0954436	Sterimol/B1: 2.97667	Sterimol/B2: 3.56774	Sterimol/B3: 4.72363
Sterimol/B4: 5.36738	Sterimol/L: 14.4878

Surface and Volume Properties
Accessible surface: 469.432	Positive charged surface: 341.357	Negative charged surface: 128.075	Volume: 235
Hydrophobic surface: 289.225	Hydrophilic surface: 180.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs02390584
NCID-ZINC04537236