MMsINC Database Search


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MMsINC code: MMs03300869

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ncccc1C(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C15H15ClN2O/c1-9-7-10(2)13(11(3)8-9)18-15(19)12-5-4-6-17-14(12)16/h4-8H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5813 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -3.93714	SlogP: 3.91256	Reactive groups: 0

Topological Properties
Globularity: 0.0560534	Sterimol/B1: 3.14865	Sterimol/B2: 3.94154	Sterimol/B3: 4.22483
Sterimol/B4: 5.07111	Sterimol/L: 15.143

Surface and Volume Properties
Accessible surface: 501.497	Positive charged surface: 278.076	Negative charged surface: 223.421	Volume: 261.375
Hydrophobic surface: 461.208	Hydrophilic surface: 40.289

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.