MMsINC Database Search


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MMsINC code: MMs03265979

Type: Neutral
Formula: C₅H₇N₃O₂

SMILES:

O=[N+]([O-])c1[nH]c(cn1)CC

InChI:

InChI=1/C5H7N3O2/c1-2-4-3-6-5(7-4)8(9)10/h3H,2H2,1H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.718 kcal/mol

Physical Properties
Molecular Weight: 141.13 g/mol	logS: -1.89623	SlogP: 0.88027	Reactive groups: 0

Topological Properties
Globularity: 0.090035	Sterimol/B1: 2.0655	Sterimol/B2: 2.97769	Sterimol/B3: 3.3751
Sterimol/B4: 4.22475	Sterimol/L: 10.9482

Surface and Volume Properties
Accessible surface: 310.404	Positive charged surface: 182.285	Negative charged surface: 128.119	Volume: 122.75
Hydrophobic surface: 142.421	Hydrophilic surface: 167.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.