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MMsINC code: MMs01993145

Type: Neutral
Formula: C₁₃H₁₃N₄+

SMILES:

[n+]1(ccccc1N)Cc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C13H12N4/c14-12-5-1-3-7-16(12)9-11-10-17-8-4-2-6-13(17)15-11/h1-8,10,14H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2882 kcal/mol

Physical Properties
Molecular Weight: 225.275 g/mol	logS: -1.18016	SlogP: 1.565	Reactive groups: 0

Topological Properties
Globularity: 0.134767	Sterimol/B1: 2.85344	Sterimol/B2: 2.90223	Sterimol/B3: 4.53959
Sterimol/B4: 5.24518	Sterimol/L: 13.2381

Surface and Volume Properties
Accessible surface: 447.053	Positive charged surface: 282.993	Negative charged surface: 164.061	Volume: 224.125
Hydrophobic surface: 353.571	Hydrophilic surface: 93.482

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

MMs01993146
IFLAB-ZINC02685223