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MMsINC code: MMs00485297

Type: Neutral
Formula: C₁₃H₂₄N₆O₄

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)CCCNC(N)=N

InChI:

InChI=1/C13H24N6O4/c14-7-10(20)19-6-2-4-9(19)11(21)18-8(12(22)23)3-1-5-17-13(15)16/h8-9H,1-7,14H2,(H,18,21)(H,22,23)(H4,15,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4955 kcal/mol

Physical Properties
Molecular Weight: 328.373 g/mol	logS: -0.79335	SlogP: -2.23123	Reactive groups: 0

Topological Properties
Globularity: 0.119795	Sterimol/B1: 2.26208	Sterimol/B2: 5.12313	Sterimol/B3: 5.9055
Sterimol/B4: 6.31574	Sterimol/L: 15.5936

Surface and Volume Properties
Accessible surface: 600.137	Positive charged surface: 446.736	Negative charged surface: 153.401	Volume: 303.25
Hydrophobic surface: 255.3	Hydrophilic surface: 344.837

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00485298
BACHEM-ZINC04899760