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MMsINC code: MMs03079688

Type: Ionized
Formula: C₁₁H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1N1C2=NC(=O)N(C)C(N)=C2N=C1

InChI:

InChI=1/C11H14N5O5/c1-15-8(12)5-9(14-11(15)20)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2,12H2,1H3/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0965 kcal/mol

Physical Properties
Molecular Weight: 296.263 g/mol	logS: -0.57082	SlogP: -2.2008	Reactive groups: 0

Topological Properties
Globularity: 0.0652621	Sterimol/B1: 2.89849	Sterimol/B2: 3.31508	Sterimol/B3: 3.32903
Sterimol/B4: 6.18711	Sterimol/L: 12.746

Surface and Volume Properties
Accessible surface: 454.162	Positive charged surface: 321.583	Negative charged surface: 132.579	Volume: 243
Hydrophobic surface: 195.89	Hydrophilic surface: 258.272

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03079687
PUBCHEM-ZINC03870529