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BACHEM-ZINC04899791

MMsINC code: MMs00485334

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1

InChI:

InChI=1/C13H19N5O4/c19-11(20)6-16-12(21)10(4-8-5-14-7-17-8)18-13(22)9-2-1-3-15-9/h5,7,9-10,15H,1-4,6H2,(H,14,17)(H,16,21)(H,18,22)(H,19,20)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9975 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -0.83735	SlogP: -1.61023	Reactive groups: 0

Topological Properties
Globularity: 0.0608964	Sterimol/B1: 2.56503	Sterimol/B2: 2.71976	Sterimol/B3: 4.43734
Sterimol/B4: 7.71749	Sterimol/L: 16.3827

Surface and Volume Properties
Accessible surface: 550.566	Positive charged surface: 415.146	Negative charged surface: 135.421	Volume: 282.375
Hydrophobic surface: 307.367	Hydrophilic surface: 243.199

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

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

MMs00485335
BACHEM-ZINC04899791