MMsINC Database Search


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MMsINC code: MMs00059542

Type: Neutral
Formula: C₁₁H₁₂N₃+

SMILES:

[n+]1(cc(N)ccc1)Cc1ncccc1

InChI:

InChI=1/C11H12N3/c12-10-4-3-7-14(8-10)9-11-5-1-2-6-13-11/h1-8H,9,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.747 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -0.37992	SlogP: 1.266	Reactive groups: 0

Topological Properties
Globularity: 0.161025	Sterimol/B1: 2.96406	Sterimol/B2: 2.99633	Sterimol/B3: 4.1589
Sterimol/B4: 5.1452	Sterimol/L: 11.5405

Surface and Volume Properties
Accessible surface: 403.724	Positive charged surface: 297.069	Negative charged surface: 106.654	Volume: 192
Hydrophobic surface: 305.224	Hydrophilic surface: 98.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.