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MMsINC code: MMs00042564

Type: Neutral
Formula: C₈H₁₁Cl₂N₅+2

SMILES:

Clc1cc(NC(=[NH2+])NC(=[NH2+])N)cc(Cl)c1

InChI:

InChI=1/C8H9Cl2N5/c9-4-1-5(10)3-6(2-4)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)=-99.7297 kcal/mol

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

Topological Properties
Globularity: 0.0887624	Sterimol/B1: 2.42811	Sterimol/B2: 3.34916	Sterimol/B3: 4.54602
Sterimol/B4: 5.44616	Sterimol/L: 12.6239

Surface and Volume Properties
Accessible surface: 442.962	Positive charged surface: 240.785	Negative charged surface: 202.176	Volume: 208.75
Hydrophobic surface: 229.726	Hydrophilic surface: 213.236

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

MMs00042566
APOLLO-ZINC00088758