MMsINC Database Search


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MMsINC code: MMs03946865

Type: Neutral
Formula: C₄H₅N₂O+

SMILES:

O=Cc1[nH+]c[nH]c1

InChI:

InChI=1/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7664 kcal/mol

Physical Properties
Molecular Weight: 97.097 g/mol	logS: -0.12374	SlogP: -0.3587	Reactive groups: 1

Topological Properties
Globularity: 9.66264e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09863	Sterimol/B3: 2.51744
Sterimol/B4: 4.43468	Sterimol/L: 8.21145

Surface and Volume Properties
Accessible surface: 251.615	Positive charged surface: 210.634	Negative charged surface: 40.9808	Volume: 91.5
Hydrophobic surface: 61.1189	Hydrophilic surface: 190.4961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.