MMsINC Database Search


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MMsINC code: MMs00019840

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1N)cccc2

InChI:

InChI=1/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3489 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -4.18673	SlogP: 2.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0438212	Sterimol/B1: 2.28248	Sterimol/B2: 2.40499	Sterimol/B3: 3.29211
Sterimol/B4: 5.69011	Sterimol/L: 13.7414

Surface and Volume Properties
Accessible surface: 424.707	Positive charged surface: 270.426	Negative charged surface: 154.281	Volume: 212.625
Hydrophobic surface: 317.339	Hydrophilic surface: 107.368

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

MMs00019841
ALFAAESAR-ZINC00144326