MMsINC Database Search


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MMsINC code: MMs02344852

Type: Neutral
Formula: C₁₄H₁₁N₂O₂+

SMILES:

O1c2cc(ccc2OC1)C[n+]1cc(ccc1)C#N

InChI:

InChI=1/C14H11N2O2/c15-7-12-2-1-5-16(9-12)8-11-3-4-13-14(6-11)18-10-17-13/h1-6,9H,8,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7808 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -2.07029	SlogP: 1.88918	Reactive groups: 0

Topological Properties
Globularity: 0.111805	Sterimol/B1: 2.2616	Sterimol/B2: 3.03263	Sterimol/B3: 4.77261
Sterimol/B4: 6.68051	Sterimol/L: 12.9083

Surface and Volume Properties
Accessible surface: 455.247	Positive charged surface: 290.744	Negative charged surface: 164.503	Volume: 229.625
Hydrophobic surface: 288.246	Hydrophilic surface: 167.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.