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MMsINC code: MMs00269871

Type: Neutral
Formula: C₁₆H₁₉N₄+

SMILES:

[nH+]1c2c(n(CCC)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C16H18N4/c1-2-11-20-15-6-4-3-5-14(15)19-16(20)18-12-13-7-9-17-10-8-13/h3-10H,2,11-12H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.20443 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.11114	SlogP: 3.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0801552	Sterimol/B1: 2.08216	Sterimol/B2: 3.48385	Sterimol/B3: 3.69917
Sterimol/B4: 9.12573	Sterimol/L: 15.1666

Surface and Volume Properties
Accessible surface: 537.11	Positive charged surface: 386.252	Negative charged surface: 150.858	Volume: 279.375
Hydrophobic surface: 441.177	Hydrophilic surface: 95.933

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

MMs00269872
ASINEX-ZINC02350758