MMsINC Database Search


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MMsINC code: MMs00405846

Type: Neutral
Formula: C₁₄H₁₆N₄+2

SMILES:

[nH+]1c2c([nH]c1CC([NH3+])c1cccnc1)cccc2

InChI:

InChI=1/C14H14N4/c15-11(10-4-3-7-16-9-10)8-14-17-12-5-1-2-6-13(12)18-14/h1-7,9,11H,8,15H2,(H,17,18)/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2829 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -1.82377	SlogP: 0.99817	Reactive groups: 0

Topological Properties
Globularity: 0.060671	Sterimol/B1: 3.05876	Sterimol/B2: 3.14066	Sterimol/B3: 3.57801
Sterimol/B4: 4.88419	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 481.752	Positive charged surface: 349.683	Negative charged surface: 132.069	Volume: 244.875
Hydrophobic surface: 341.775	Hydrophilic surface: 139.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00405847
ASINEX-ZINC04937173