MMsINC Database Search


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MMsINC code: MMs00052247

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H-,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6839 kcal/mol

Physical Properties
Molecular Weight: 213.26 g/mol	logS: -2.01638	SlogP: 1.3877	Reactive groups: 0

Topological Properties
Globularity: 0.120127	Sterimol/B1: 2.15791	Sterimol/B2: 3.44556	Sterimol/B3: 4.94245
Sterimol/B4: 5.37451	Sterimol/L: 12.6252

Surface and Volume Properties
Accessible surface: 429.951	Positive charged surface: 266.106	Negative charged surface: 163.845	Volume: 215.25
Hydrophobic surface: 295.946	Hydrophilic surface: 134.005

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.