MMsINC Database Search


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MMsINC code: MMs02108476

Type: Neutral
Formula: C₁₂H₁₁ClN₂O

SMILES:

Clc1ccccc1CNC(=O)c1[nH]ccc1

InChI:

InChI=1/C12H11ClN2O/c13-10-5-2-1-4-9(10)8-15-12(16)11-6-3-7-14-11/h1-7,14H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9184 kcal/mol

Physical Properties
Molecular Weight: 234.686 g/mol	logS: -2.62934	SlogP: 2.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0904895	Sterimol/B1: 2.41773	Sterimol/B2: 3.91404	Sterimol/B3: 4.15684
Sterimol/B4: 5.92662	Sterimol/L: 14.1878

Surface and Volume Properties
Accessible surface: 448.667	Positive charged surface: 212.629	Negative charged surface: 236.038	Volume: 217.25
Hydrophobic surface: 348.06	Hydrophilic surface: 100.607

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.