MMsINC Database Search


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MMsINC code: MMs00088335

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1Cc1ccccc1

InChI:

InChI=1/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4995 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.13582	SlogP: 2.15497	Reactive groups: 0

Topological Properties
Globularity: 0.0735023	Sterimol/B1: 2.94292	Sterimol/B2: 3.63248	Sterimol/B3: 3.66335
Sterimol/B4: 5.63532	Sterimol/L: 13.8381

Surface and Volume Properties
Accessible surface: 457.777	Positive charged surface: 310.579	Negative charged surface: 147.198	Volume: 231.125
Hydrophobic surface: 334.281	Hydrophilic surface: 123.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00088336
ASINEX-ZINC00189288