MMsINC Database Search


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MMsINC code: MMs03621519

Type: Neutral
Formula: C₁₁H₁₆N₃+

SMILES:

[n+]1(c2c([nH]c1)cccc2)CCN(C)C

InChI:

InChI=1/C11H15N3/c1-13(2)7-8-14-9-12-10-5-3-4-6-11(10)14/h3-6,9H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.084 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -1.57209	SlogP: 1.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0706134	Sterimol/B1: 2.40538	Sterimol/B2: 3.01469	Sterimol/B3: 3.95961
Sterimol/B4: 5.7483	Sterimol/L: 12.7098

Surface and Volume Properties
Accessible surface: 420.573	Positive charged surface: 344.088	Negative charged surface: 76.4848	Volume: 203.625
Hydrophobic surface: 345.03	Hydrophilic surface: 75.543

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.