MMsINC Database Search


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MMsINC code: MMs02176888

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(Nc1cc[n+](cc1)C)c1ccccc1

InChI:

InChI=1/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5647 kcal/mol

Physical Properties
Molecular Weight: 213.26 g/mol	logS: -1.96635	SlogP: 2.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0159414	Sterimol/B1: 2.50238	Sterimol/B2: 2.51	Sterimol/B3: 3.44806
Sterimol/B4: 4.10112	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 443.549	Positive charged surface: 305.147	Negative charged surface: 138.402	Volume: 214.75
Hydrophobic surface: 347.274	Hydrophilic surface: 96.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.