MMsINC Database Search


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MMsINC code: MMs02673383

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCC)ccc1Cl

InChI:

InChI=1/C9H10Cl2N2O/c1-2-12-9(14)13-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8687 kcal/mol

Physical Properties
Molecular Weight: 233.098 g/mol	logS: -3.22398	SlogP: 3.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0235251	Sterimol/B1: 2.54381	Sterimol/B2: 2.76638	Sterimol/B3: 3.96392
Sterimol/B4: 4.07935	Sterimol/L: 14.6639

Surface and Volume Properties
Accessible surface: 428.59	Positive charged surface: 215.379	Negative charged surface: 213.211	Volume: 198.5
Hydrophobic surface: 339.559	Hydrophilic surface: 89.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.