MMsINC Database Search


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MMsINC code: MMs00053313

Type: Neutral
Formula: C₁₅H₁₃N₂O+

SMILES:

O(C)c1ccc(cc1)-c1nc2[n+](cc1)cccc2

InChI:

InChI=1/C15H13N2O/c1-18-13-7-5-12(6-8-13)14-9-11-17-10-3-2-4-15(17)16-14/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0002 kcal/mol

Physical Properties
Molecular Weight: 237.282 g/mol	logS: -4.3271	SlogP: 2.4959	Reactive groups: 0

Topological Properties
Globularity: 0.00341069	Sterimol/B1: 2.37501	Sterimol/B2: 2.37509	Sterimol/B3: 4.13264
Sterimol/B4: 4.37636	Sterimol/L: 16.319

Surface and Volume Properties
Accessible surface: 466.851	Positive charged surface: 306.92	Negative charged surface: 154.395	Volume: 236.125
Hydrophobic surface: 398.292	Hydrophilic surface: 68.559

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.