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MMsINC code: MMs03176730

Type: Ionized
Formula: C₁₄H₁₈N₃O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1N)C

InChI:

InChI=1/C14H18N3O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-19H,5H2,1-2H3,(H2,15,16)/q-1/t10-,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1639 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.60516	SlogP: 0.38054	Reactive groups: 0

Topological Properties
Globularity: 0.0480053	Sterimol/B1: 2.99476	Sterimol/B2: 3.05205	Sterimol/B3: 5.29899
Sterimol/B4: 5.82046	Sterimol/L: 13.48

Surface and Volume Properties
Accessible surface: 486.656	Positive charged surface: 308.47	Negative charged surface: 178.187	Volume: 266.375
Hydrophobic surface: 309.389	Hydrophilic surface: 177.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03176729
PUBCHEM-ZINC04830572