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MMsINC code: MMs02485591

Type: Neutral
Formula: C₁₃H₁₆N₄O₅

SMILES:

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

InChI:

InChI=1/C13H16N4O5/c1-7-6-17(13(21)16-12(7)20)11-4-9(19)10(22-11)3-2-8(18)5-15-14/h5-6,9-11,19H,2-4H2,1H3,(H,16,20,21)/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3171 kcal/mol

Physical Properties
Molecular Weight: 308.294 g/mol	logS: -1.16451	SlogP: -0.4322	Reactive groups: 0

Topological Properties
Globularity: 0.059552	Sterimol/B1: 2.07526	Sterimol/B2: 2.6939	Sterimol/B3: 3.64444
Sterimol/B4: 9.01213	Sterimol/L: 16.0575

Surface and Volume Properties
Accessible surface: 536.732	Positive charged surface: 299.344	Negative charged surface: 237.388	Volume: 265.75
Hydrophobic surface: 274.367	Hydrophilic surface: 262.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.