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MMsINC code: MMs02129950

Type: Neutral
Formula: C₈H₁₁Cl₂N₅+2

SMILES:

Clc1c(NC(=[NH2+])NC(=[NH2+])N)cccc1Cl

InChI:

InChI=1/C8H9Cl2N5/c9-4-2-1-3-5(6(4)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)=-79.8344 kcal/mol

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

Topological Properties
Globularity: 0.0836613	Sterimol/B1: 2.097	Sterimol/B2: 3.27804	Sterimol/B3: 4.65042
Sterimol/B4: 5.61974	Sterimol/L: 12.0791

Surface and Volume Properties
Accessible surface: 433.12	Positive charged surface: 251.225	Negative charged surface: 181.894	Volume: 206.75
Hydrophobic surface: 227.487	Hydrophilic surface: 205.633

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

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Ions/Tautomers related molecules

MMs02129952
MAYBRIDGE-ZINC00089377