MMsINC Database Search


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MMsINC code: MMs02467750

Type: Neutral
Formula: C₇H₉N₂O+

SMILES:

O\N=C/c1ccc[n+](c1)C

InChI:

InChI=1/C7H8N2O/c1-9-4-2-3-7(6-9)5-8-10/h2-6H,1H3/p+1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7034 kcal/mol

Physical Properties
Molecular Weight: 137.162 g/mol	logS: 0.18231	SlogP: 0.6784	Reactive groups: 0

Topological Properties
Globularity: 0.0193332	Sterimol/B1: 2.01713	Sterimol/B2: 2.49288	Sterimol/B3: 3.47269
Sterimol/B4: 4.84502	Sterimol/L: 10.6478

Surface and Volume Properties
Accessible surface: 322.018	Positive charged surface: 257.774	Negative charged surface: 64.2438	Volume: 138
Hydrophobic surface: 172.025	Hydrophilic surface: 149.993

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