MMsINC Database Search


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MMsINC code: MMs02375007

Type: Neutral
Formula: C₅H₆N₂O

SMILES:

[O-][n+]1ccc(N)cc1

InChI:

InChI=1/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0686 kcal/mol

Physical Properties
Molecular Weight: 110.116 g/mol	logS: -0.18091	SlogP: -0.0978	Reactive groups: 0

Topological Properties
Globularity: 2.56138e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0986	Sterimol/B3: 2.43208
Sterimol/B4: 4.82671	Sterimol/L: 9.29988

Surface and Volume Properties
Accessible surface: 269.957	Positive charged surface: 137.816	Negative charged surface: 132.141	Volume: 105.5
Hydrophobic surface: 164.234	Hydrophilic surface: 105.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.