MMsINC Database Search


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MMsINC code: MMs03375000

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ncccc1C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C15H15ClN2O/c1-10(2)11-6-3-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.954 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.33319	SlogP: 4.1107	Reactive groups: 0

Topological Properties
Globularity: 0.0667373	Sterimol/B1: 2.41409	Sterimol/B2: 2.56259	Sterimol/B3: 4.81656
Sterimol/B4: 7.4847	Sterimol/L: 13.7075

Surface and Volume Properties
Accessible surface: 490.485	Positive charged surface: 273.077	Negative charged surface: 217.408	Volume: 260
Hydrophobic surface: 407.997	Hydrophilic surface: 82.488

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.