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MMsINC code: MMs02390948

Type: Ionized
Formula: C₁₂H₁₄N₃O₇-

SMILES:

OC(C(O)C(O)\C=N\NC(=O)c1ccncc1)C(O)C(=O)[O-]

InChI:

InChI=1/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/p-1/b14-5+/t7-,8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1629 kcal/mol

Physical Properties
Molecular Weight: 312.258 g/mol	logS: 0.04176	SlogP: -4.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0211157	Sterimol/B1: 2.91083	Sterimol/B2: 3.04678	Sterimol/B3: 3.29425
Sterimol/B4: 5.20225	Sterimol/L: 18.1134

Surface and Volume Properties
Accessible surface: 526.98	Positive charged surface: 319.532	Negative charged surface: 207.448	Volume: 257
Hydrophobic surface: 238.058	Hydrophilic surface: 288.922

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs02390947
NCID-ZINC04539126