MMsINC Database Search


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MMsINC code: MMs00644936

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cccnc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C13H11ClN2O2/c1-18-10-5-2-4-9(8-10)13(17)16-12-11(14)6-3-7-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8435 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.19266	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.00356467	Sterimol/B1: 2.37467	Sterimol/B2: 2.37543	Sterimol/B3: 3.28302
Sterimol/B4: 5.68065	Sterimol/L: 15.6983

Surface and Volume Properties
Accessible surface: 471.419	Positive charged surface: 273.078	Negative charged surface: 198.34	Volume: 235.5
Hydrophobic surface: 413.704	Hydrophilic surface: 57.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.