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MMsINC code: MMs03286313

Type: Ionized
Formula: C₁₁H₁₂N₃O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2c(nc1)ccnc2

InChI:

InChI=1/C11H12N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-16H,4H2/q-1/t8-,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5478 kcal/mol

Physical Properties
Molecular Weight: 250.234 g/mol	logS: -0.07656	SlogP: -0.4235	Reactive groups: 0

Topological Properties
Globularity: 0.114423	Sterimol/B1: 2.80338	Sterimol/B2: 3.4934	Sterimol/B3: 3.61713
Sterimol/B4: 5.98327	Sterimol/L: 13.3265

Surface and Volume Properties
Accessible surface: 423.916	Positive charged surface: 287.618	Negative charged surface: 136.298	Volume: 215.125
Hydrophobic surface: 258.822	Hydrophilic surface: 165.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs03286312
PUBCHEM-ZINC05495351