MMsINC Database Search


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MMsINC code: MMs00101283

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(Nc1ccccc1)c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3857 kcal/mol

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

Topological Properties
Globularity: 0.0144928	Sterimol/B1: 2.5025	Sterimol/B2: 2.552	Sterimol/B3: 3.45377
Sterimol/B4: 4.14826	Sterimol/L: 15.1181

Surface and Volume Properties
Accessible surface: 442.928	Positive charged surface: 305.71	Negative charged surface: 137.218	Volume: 215.625
Hydrophobic surface: 345.754	Hydrophilic surface: 97.174

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.