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MMsINC code: MMs00042573

Type: Neutral
Formula: C₈H₁₁Cl₂N₅+2

SMILES:

Clc1ccc(Cl)cc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C8H9Cl2N5/c9-4-1-2-5(10)6(3-4)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)=-89.1981 kcal/mol

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

Topological Properties
Globularity: 0.0858019	Sterimol/B1: 3.44813	Sterimol/B2: 3.84307	Sterimol/B3: 4.28605
Sterimol/B4: 4.57884	Sterimol/L: 12.6413

Surface and Volume Properties
Accessible surface: 431.576	Positive charged surface: 239.48	Negative charged surface: 192.097	Volume: 208.5
Hydrophobic surface: 229.793	Hydrophilic surface: 201.783

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

MMs00042574
APOLLO-ZINC00089404