MMsINC Database Search


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MMsINC code: MMs00589689

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(NC(=O)c2ccccc2N)ccc1

InChI:

InChI=1/C13H11ClN2O/c14-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)15/h1-8H,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9214 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.81004	SlogP: 3.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0135755	Sterimol/B1: 2.50618	Sterimol/B2: 2.58045	Sterimol/B3: 2.73111
Sterimol/B4: 6.43335	Sterimol/L: 14.197

Surface and Volume Properties
Accessible surface: 452.138	Positive charged surface: 226.514	Negative charged surface: 225.624	Volume: 225.875
Hydrophobic surface: 372.93	Hydrophilic surface: 79.208

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.