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MMsINC code: MMs03686168

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.03236 kcal/mol

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

Topological Properties
Globularity: 0.0786724	Sterimol/B1: 2.56443	Sterimol/B2: 3.75612	Sterimol/B3: 5.3448
Sterimol/B4: 5.70357	Sterimol/L: 13.6777

Surface and Volume Properties
Accessible surface: 498.425	Positive charged surface: 346.008	Negative charged surface: 152.418	Volume: 225
Hydrophobic surface: 135.943	Hydrophilic surface: 362.482

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

MMs03686169
PUBCHEM-ZINC06360466