MMsINC Database Search


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MMsINC code: MMs01315745

Type: Neutral
Formula: C₈H₉Cl₂N₃O

SMILES:

Clc1ncccc1NC(=O)NCCCl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.047 kcal/mol

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

Topological Properties
Globularity: 0.0199018	Sterimol/B1: 2.49737	Sterimol/B2: 2.52075	Sterimol/B3: 2.8804
Sterimol/B4: 6.36036	Sterimol/L: 14.5614

Surface and Volume Properties
Accessible surface: 423.566	Positive charged surface: 219.997	Negative charged surface: 203.569	Volume: 194.125
Hydrophobic surface: 271.648	Hydrophilic surface: 151.918

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.