MMsINC Database Search


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MMsINC code: MMs03539077

Type: Neutral
Formula: C₇H₇N₂O+

SMILES:

OCc1ccc([N+]#N)cc1

InChI:

InChI=1/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2267 kcal/mol

Physical Properties
Molecular Weight: 135.146 g/mol	logS: -1.19652	SlogP: 1.92988	Reactive groups: 0

Topological Properties
Globularity: 0.0427447	Sterimol/B1: 2.19168	Sterimol/B2: 2.42912	Sterimol/B3: 2.91997
Sterimol/B4: 4.83084	Sterimol/L: 11.4413

Surface and Volume Properties
Accessible surface: 322.024	Positive charged surface: 167.704	Negative charged surface: 154.32	Volume: 131
Hydrophobic surface: 189.756	Hydrophilic surface: 132.268

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.