MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00567462

Type: Neutral
Formula: C₂₀H₁₅ClN₅+

SMILES:

Clc1ccc(Nc2n3c([nH+]c2-c2c4c([nH]c2)cccc4)C=NC=C3)cc1

InChI:

InChI=1/C20H14ClN5/c21-13-5-7-14(8-6-13)24-20-19(25-18-12-22-9-10-26(18)20)16-11-23-17-4-2-1-3-15(16)17/h1-12,23-24H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2946 kcal/mol

Physical Properties
Molecular Weight: 360.828 g/mol	logS: -5.33053	SlogP: 4.7082	Reactive groups: 0

Topological Properties
Globularity: 0.133561	Sterimol/B1: 2.47306	Sterimol/B2: 5.14439	Sterimol/B3: 5.82572
Sterimol/B4: 6.01106	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 596.59	Positive charged surface: 349.081	Negative charged surface: 241.906	Volume: 334.875
Hydrophobic surface: 459.343	Hydrophilic surface: 137.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00567463
CHEMBLOCK-ZINC04632385