MMsINC Database Search


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MMsINC code: MMs02677874

Type: Neutral
Formula: C₁₂H₁₃N₂O+

SMILES:

O=C([n+]1cc2c(cccc2)cc1)N(C)C

InChI:

InChI=1/C12H13N2O/c1-13(2)12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2635 kcal/mol

Physical Properties
Molecular Weight: 201.249 g/mol	logS: -1.99678	SlogP: 1.657	Reactive groups: 0

Topological Properties
Globularity: 0.0352344	Sterimol/B1: 2.40872	Sterimol/B2: 3.16659	Sterimol/B3: 3.85099
Sterimol/B4: 4.59383	Sterimol/L: 12.8769

Surface and Volume Properties
Accessible surface: 403.078	Positive charged surface: 282.292	Negative charged surface: 110.977	Volume: 201.625
Hydrophobic surface: 344.587	Hydrophilic surface: 58.491

Pharmacophoric Properties
Hydrogen bond donors: 0	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.