MMsINC Database Search


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MMsINC code: MMs02112168

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

ClCC(C(=O)Nc1cc(ccc1)C#N)(C)C

InChI:

InChI=1/C12H13ClN2O/c1-12(2,8-13)11(16)15-10-5-3-4-9(6-10)7-14/h3-6H,8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3054 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -2.98864	SlogP: 2.76178	Reactive groups: 1

Topological Properties
Globularity: 0.0840376	Sterimol/B1: 2.64261	Sterimol/B2: 2.88998	Sterimol/B3: 4.06432
Sterimol/B4: 6.43513	Sterimol/L: 13.5491

Surface and Volume Properties
Accessible surface: 450.562	Positive charged surface: 230.384	Negative charged surface: 220.178	Volume: 225.5
Hydrophobic surface: 255.717	Hydrophilic surface: 194.845

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.