MMsINC Database Search


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MMsINC code: MMs02494414

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(N)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H13N3O5/c10-6-4(3-13)17-8(7(6)15)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3,10H2,(H,11,14,16)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0453 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: 0.23445	SlogP: -2.5427	Reactive groups: 0

Topological Properties
Globularity: 0.168181	Sterimol/B1: 2.3543	Sterimol/B2: 3.08585	Sterimol/B3: 4.31844
Sterimol/B4: 6.0331	Sterimol/L: 12.3471

Surface and Volume Properties
Accessible surface: 417.026	Positive charged surface: 261.312	Negative charged surface: 155.714	Volume: 202
Hydrophobic surface: 147.134	Hydrophilic surface: 269.892

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.