MMsINC Database Search


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MMsINC code: MMs02997441

Type: Neutral
Formula: C₁₄H₁₁N₂O+

SMILES:

O=C(C[n+]1ccccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C14H11N2O/c15-10-12-4-6-13(7-5-12)14(17)11-16-8-2-1-3-9-16/h1-9H,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.609 kcal/mol

Physical Properties
Molecular Weight: 223.255 g/mol	logS: -2.44654	SlogP: 1.99508	Reactive groups: 0

Topological Properties
Globularity: 0.0718443	Sterimol/B1: 3.55358	Sterimol/B2: 3.62258	Sterimol/B3: 3.62292
Sterimol/B4: 3.91769	Sterimol/L: 16.1633

Surface and Volume Properties
Accessible surface: 452.795	Positive charged surface: 262.808	Negative charged surface: 189.986	Volume: 224.75
Hydrophobic surface: 314.604	Hydrophilic surface: 138.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.