MMsINC Database Search


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MMsINC code: MMs00592550

Type: Neutral
Formula: C₇H₉N₂O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.235 kcal/mol

Physical Properties
Molecular Weight: 137.162 g/mol	logS: -0.24848	SlogP: -0.0308	Reactive groups: 0

Topological Properties
Globularity: 0.0157746	Sterimol/B1: 2.10222	Sterimol/B2: 2.51314	Sterimol/B3: 3.08786
Sterimol/B4: 5.30651	Sterimol/L: 10.4444

Surface and Volume Properties
Accessible surface: 319.261	Positive charged surface: 243.001	Negative charged surface: 76.2603	Volume: 134
Hydrophobic surface: 157.967	Hydrophilic surface: 161.294

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