MMsINC Database Search


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MMsINC code: MMs01316202

Type: Neutral
Formula: C₈H₉Cl₂N₃O

SMILES:

Clc1ccc(nc1)NC(=O)NCCCl

InChI:

InChI=1/C8H9Cl2N3O/c9-3-4-11-8(14)13-7-2-1-6(10)5-12-7/h1-2,5H,3-4H2,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.754 kcal/mol

Physical Properties
Molecular Weight: 234.086 g/mol	logS: -1.98088	SlogP: 2.0953	Reactive groups: 1

Topological Properties
Globularity: 0.0126762	Sterimol/B1: 2.37786	Sterimol/B2: 2.43463	Sterimol/B3: 3.01682
Sterimol/B4: 4.77553	Sterimol/L: 15.6692

Surface and Volume Properties
Accessible surface: 429.866	Positive charged surface: 228.15	Negative charged surface: 201.716	Volume: 194.25
Hydrophobic surface: 276.647	Hydrophilic surface: 153.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.