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MMsINC code: MMs00107173

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1cc(N)ccc1)C

InChI:

InChI=1/C14H13N3/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.204 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -4.66065	SlogP: 2.53962	Reactive groups: 0

Topological Properties
Globularity: 0.0194378	Sterimol/B1: 2.40399	Sterimol/B2: 2.85745	Sterimol/B3: 3.05713
Sterimol/B4: 5.27516	Sterimol/L: 14.8761

Surface and Volume Properties
Accessible surface: 465.395	Positive charged surface: 304.348	Negative charged surface: 161.047	Volume: 228.375
Hydrophobic surface: 339.979	Hydrophilic surface: 125.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00107174
ASINEX-ZINC00280940