MMsINC Database Search


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MMsINC code: MMs03677593

Type: Neutral
Formula: C₁₃H₁₂NO+

SMILES:

Oc1ccc[n+](c1)\C=C\c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13-7-4-9-14(11-13)10-8-12-5-2-1-3-6-12/h1-11H/p+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4017 kcal/mol

Physical Properties
Molecular Weight: 198.245 g/mol	logS: -1.67488	SlogP: 2.3076	Reactive groups: 0

Topological Properties
Globularity: 0.00250772	Sterimol/B1: 2.097	Sterimol/B2: 2.33311	Sterimol/B3: 3.87179
Sterimol/B4: 4.14559	Sterimol/L: 14.2021

Surface and Volume Properties
Accessible surface: 425.922	Positive charged surface: 262.27	Negative charged surface: 163.652	Volume: 202.875
Hydrophobic surface: 328.131	Hydrophilic surface: 97.791

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.