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MMsINC code: MMs03686178

Type: Neutral
Formula: C₉H₁₆N₄O₅

SMILES:

OC(=O)C(NC(=O)CC(O)=O)CCCN=C(N)N

InChI:

InChI=1/C9H16N4O5/c10-9(11)12-3-1-2-5(8(17)18)13-6(14)4-7(15)16/h5H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H4,10,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.62563 kcal/mol

Physical Properties
Molecular Weight: 260.25 g/mol	logS: -0.36079	SlogP: -1.9159	Reactive groups: 0

Topological Properties
Globularity: 0.058682	Sterimol/B1: 3.1972	Sterimol/B2: 3.46657	Sterimol/B3: 4.59632
Sterimol/B4: 5.83257	Sterimol/L: 14.5805

Surface and Volume Properties
Accessible surface: 497.546	Positive charged surface: 344.798	Negative charged surface: 152.748	Volume: 226.25
Hydrophobic surface: 136.204	Hydrophilic surface: 361.342

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03686179
PUBCHEM-ZINC06360474