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MMsINC code: MMs03694602

Type: Neutral
Formula: C₁₃H₁₉N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COCCC)C(=O)NC1=O

InChI:

InChI=1/C13H19N5O5/c1-2-3-22-7-8-5-18(13(21)15-12(8)20)11-4-9(16-17-14)10(6-19)23-11/h5,9-11,19H,2-4,6-7H2,1H3,(H,15,20,21)/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8101 kcal/mol

Physical Properties
Molecular Weight: 325.325 g/mol	logS: -1.32583	SlogP: 0.6349	Reactive groups: 1

Topological Properties
Globularity: 0.100158	Sterimol/B1: 2.55459	Sterimol/B2: 4.54893	Sterimol/B3: 5.83558
Sterimol/B4: 7.49081	Sterimol/L: 15.7787

Surface and Volume Properties
Accessible surface: 575.67	Positive charged surface: 376.607	Negative charged surface: 199.063	Volume: 285.375
Hydrophobic surface: 300.814	Hydrophilic surface: 274.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.