MMsINC Database Search


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MMsINC code: MMs02395482

Type: Neutral
Formula: C₁₀H₁₄N₃+

SMILES:

[N+](#N)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C10H14N3/c1-3-13(4-2)10-7-5-9(12-11)6-8-10/h5-8H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3607 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -2.00733	SlogP: 3.01738	Reactive groups: 0

Topological Properties
Globularity: 0.106965	Sterimol/B1: 2.24506	Sterimol/B2: 2.36099	Sterimol/B3: 3.64458
Sterimol/B4: 6.61138	Sterimol/L: 11.6671

Surface and Volume Properties
Accessible surface: 399.103	Positive charged surface: 231.842	Negative charged surface: 167.261	Volume: 190.25
Hydrophobic surface: 273.225	Hydrophilic surface: 125.878

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.