MMsINC Database Search


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MMsINC code: MMs00484621

Type: Neutral
Formula: C₆H₉N₃O₃

SMILES:

OC(=O)C(N)CCC(=O)C=[N+]=[N-]

InChI:

InChI=1/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4012 kcal/mol

Physical Properties
Molecular Weight: 171.156 g/mol	logS: 0.0532	SlogP: -0.9518	Reactive groups: 0

Topological Properties
Globularity: 0.0756521	Sterimol/B1: 2.63453	Sterimol/B2: 2.96477	Sterimol/B3: 3.06984
Sterimol/B4: 4.04875	Sterimol/L: 12.5629

Surface and Volume Properties
Accessible surface: 360.534	Positive charged surface: 187.139	Negative charged surface: 173.395	Volume: 149.125
Hydrophobic surface: 114.225	Hydrophilic surface: 246.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.