MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01393903

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccccc1C(NC(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C16H13ClN2O/c1-11(14-7-2-3-8-15(14)17)19-16(20)13-6-4-5-12(9-13)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5678 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.71134	SlogP: 3.79818	Reactive groups: 0

Topological Properties
Globularity: 0.0527333	Sterimol/B1: 2.30089	Sterimol/B2: 2.50278	Sterimol/B3: 4.64139
Sterimol/B4: 6.38296	Sterimol/L: 16.0287

Surface and Volume Properties
Accessible surface: 508.71	Positive charged surface: 233.266	Negative charged surface: 275.445	Volume: 270.5
Hydrophobic surface: 379.363	Hydrophilic surface: 129.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.