MMsINC Database Search


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MMsINC code: MMs00846743

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(NC(=O)c2ccncc2)ccc1C

InChI:

InChI=1/C13H11ClN2O/c1-9-2-3-11(8-12(9)14)16-13(17)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3417 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -2.99149	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0187973	Sterimol/B1: 2.48978	Sterimol/B2: 2.93811	Sterimol/B3: 4.11498
Sterimol/B4: 4.36765	Sterimol/L: 14.4821

Surface and Volume Properties
Accessible surface: 459.222	Positive charged surface: 258.598	Negative charged surface: 200.625	Volume: 227
Hydrophobic surface: 404.959	Hydrophilic surface: 54.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.