MMsINC Database Search


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

MMsINC code: MMs02674504

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1cc(NC(Oc2ccc(cc2)C#N)=O)c(cc1)C

InChI:

InChI=1/C15H11ClN2O2/c1-10-2-5-12(16)8-14(10)18-15(19)20-13-6-3-11(9-17)4-7-13/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9814 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.64181	SlogP: 4.131	Reactive groups: 0

Topological Properties
Globularity: 0.0664303	Sterimol/B1: 1.969	Sterimol/B2: 3.62203	Sterimol/B3: 4.05984
Sterimol/B4: 7.98905	Sterimol/L: 16.2115

Surface and Volume Properties
Accessible surface: 514.934	Positive charged surface: 244.166	Negative charged surface: 270.767	Volume: 256.5
Hydrophobic surface: 394.252	Hydrophilic surface: 120.682

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.