MMsINC Database Search


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MMsINC code: MMs02236240

Type: Neutral
Formula: C₁₄H₁₁N₂O₂+

SMILES:

O1c2cc(ccc2OC1)C[n+]1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.993 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -2.22321	SlogP: 1.88918	Reactive groups: 0

Topological Properties
Globularity: 0.123676	Sterimol/B1: 2.19117	Sterimol/B2: 4.62815	Sterimol/B3: 4.64284
Sterimol/B4: 4.96787	Sterimol/L: 12.8897

Surface and Volume Properties
Accessible surface: 440.824	Positive charged surface: 270.791	Negative charged surface: 170.033	Volume: 228
Hydrophobic surface: 301.241	Hydrophilic surface: 139.583

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.