MMsINC Database Search


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MMsINC code: MMs00422879

Type: Neutral
Formula: C₁₁H₁₄N₃+

SMILES:

[NH3+]C(c1ccccc1)c1n(ncc1)C

InChI:

InChI=1/C11H13N3/c1-14-10(7-8-13-14)11(12)9-5-3-2-4-6-9/h2-8,11H,12H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2448 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -1.27628	SlogP: 1.2061	Reactive groups: 0

Topological Properties
Globularity: 0.29845	Sterimol/B1: 2.3457	Sterimol/B2: 3.03496	Sterimol/B3: 4.76125
Sterimol/B4: 6.37118	Sterimol/L: 11.6785

Surface and Volume Properties
Accessible surface: 401.392	Positive charged surface: 293.958	Negative charged surface: 107.434	Volume: 199.375
Hydrophobic surface: 320.917	Hydrophilic surface: 80.475

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

MMs00422880
ASINEX-ZINC04985886