MMsINC Database Search


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MMsINC code: MMs03251100

Type: Neutral
Formula: C₇H₇N₂O+

SMILES:

Oc1ccc[n+](C)c1C#N

InChI:

InChI=1/C7H6N2O/c1-9-4-2-3-7(10)6(9)5-8/h2-4H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2424 kcal/mol

Physical Properties
Molecular Weight: 135.146 g/mol	logS: -0.13826	SlogP: 0.447584	Reactive groups: 0

Topological Properties
Globularity: 0.0374562	Sterimol/B1: 2.08517	Sterimol/B2: 2.49925	Sterimol/B3: 4.02279
Sterimol/B4: 5.20481	Sterimol/L: 8.71295

Surface and Volume Properties
Accessible surface: 314.671	Positive charged surface: 212.336	Negative charged surface: 102.335	Volume: 132
Hydrophobic surface: 154.474	Hydrophilic surface: 160.197

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.