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MMsINC code: MMs03254669

Type: Ionized
Formula: C₁₁H₁₆N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc(C(OCC)=O)c1N

InChI:

InChI=1/C11H16N3O6/c1-2-19-11(18)6-9(12)14(4-13-6)10-8(17)7(16)5(3-15)20-10/h4-5,7-8,10,15-16H,2-3,12H2,1H3/q-1/t5-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6509 kcal/mol

Physical Properties
Molecular Weight: 286.264 g/mol	logS: -0.41322	SlogP: -1.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0491014	Sterimol/B1: 3.19301	Sterimol/B2: 3.3367	Sterimol/B3: 3.7343
Sterimol/B4: 5.62334	Sterimol/L: 15.697

Surface and Volume Properties
Accessible surface: 494.021	Positive charged surface: 336.25	Negative charged surface: 157.771	Volume: 246.125
Hydrophobic surface: 262.618	Hydrophilic surface: 231.403

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03254668
PUBCHEM-ZINC05385636