MMsINC Database Search


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MMsINC code: MMs01229627

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[n+]12c3CCC(Cc3cnc1cccc2)C

InChI:

InChI=1/C13H15N2/c1-10-5-6-12-11(8-10)9-14-13-4-2-3-7-15(12)13/h2-4,7,9-10H,5-6,8H2,1H3/q+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.564 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -3.48557	SlogP: 1.94504	Reactive groups: 0

Topological Properties
Globularity: 0.0383191	Sterimol/B1: 2.81198	Sterimol/B2: 3.08648	Sterimol/B3: 3.64836
Sterimol/B4: 4.82633	Sterimol/L: 12.93

Surface and Volume Properties
Accessible surface: 400.485	Positive charged surface: 294.391	Negative charged surface: 106.093	Volume: 207
Hydrophobic surface: 338.566	Hydrophilic surface: 61.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.