MMsINC Database Search


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MMsINC code: MMs00741637

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(C[n+]1ccc(N)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7934 kcal/mol

Physical Properties
Molecular Weight: 213.26 g/mol	logS: -1.81649	SlogP: 1.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0711884	Sterimol/B1: 3.60412	Sterimol/B2: 3.6282	Sterimol/B3: 3.63097
Sterimol/B4: 3.80012	Sterimol/L: 14.9955

Surface and Volume Properties
Accessible surface: 443.107	Positive charged surface: 283.538	Negative charged surface: 159.569	Volume: 217.75
Hydrophobic surface: 324.391	Hydrophilic surface: 118.716

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.