MMsINC Database Search


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MMsINC code: MMs02670541

Type: Neutral
Formula: C₁₃H₁₆N₃+

SMILES:

[n+]1(ccc(N(C)C)cc1)Cc1ncccc1

InChI:

InChI=1/C13H16N3/c1-15(2)13-6-9-16(10-7-13)11-12-5-3-4-8-14-12/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1879 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -0.58645	SlogP: 1.7498	Reactive groups: 0

Topological Properties
Globularity: 0.115778	Sterimol/B1: 2.82739	Sterimol/B2: 3.51014	Sterimol/B3: 4.06196
Sterimol/B4: 5.05485	Sterimol/L: 13.587

Surface and Volume Properties
Accessible surface: 452.008	Positive charged surface: 368.899	Negative charged surface: 83.1089	Volume: 227.875
Hydrophobic surface: 414.402	Hydrophilic surface: 37.606

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.