MMsINC Database Search


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

MMsINC code: MMs00583214

Type: Neutral
Formula: C₈H₁₁Cl₂N₅+2

SMILES:

Clc1cc(NC(=[NH2+])NC(=[NH2+])N)ccc1Cl

InChI:

InChI=1/C8H9Cl2N5/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-85.6203 kcal/mol

Physical Properties
Molecular Weight: 248.117 g/mol	logS: -3.58403	SlogP: -1.8162	Reactive groups: 0

Topological Properties
Globularity: 0.0489747	Sterimol/B1: 2.26148	Sterimol/B2: 3.07445	Sterimol/B3: 3.10329
Sterimol/B4: 5.97774	Sterimol/L: 13.785

Surface and Volume Properties
Accessible surface: 437.488	Positive charged surface: 247.366	Negative charged surface: 190.122	Volume: 209.75
Hydrophobic surface: 223.462	Hydrophilic surface: 214.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00583215
CHEMBRIDGE-ZINC00016381