MMsINC Database Search


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MMsINC code: MMs00635307

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1COC(=O)c1cccnc1

InChI:

InChI=1/C13H9Cl2NO2/c14-11-4-1-5-12(15)10(11)8-18-13(17)9-3-2-6-16-7-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3582 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -3.74495	SlogP: 4.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0929465	Sterimol/B1: 2.91415	Sterimol/B2: 4.7406	Sterimol/B3: 4.75007
Sterimol/B4: 4.91018	Sterimol/L: 14.4374

Surface and Volume Properties
Accessible surface: 477.349	Positive charged surface: 231.964	Negative charged surface: 245.385	Volume: 238.5
Hydrophobic surface: 424.068	Hydrophilic surface: 53.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.