MMsINC Database Search


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

MMsINC code: MMs02770562

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1cccc(NC(=O)\C(=C/c2occc2)\C#N)c1C

InChI:

InChI=1/C15H11ClN2O2/c1-10-13(16)5-2-6-14(10)18-15(19)11(9-17)8-12-4-3-7-20-12/h2-8H,1H3,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8064 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.89398	SlogP: 3.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0163482	Sterimol/B1: 2.1711	Sterimol/B2: 2.43557	Sterimol/B3: 3.19701
Sterimol/B4: 6.6435	Sterimol/L: 16.4473

Surface and Volume Properties
Accessible surface: 504.477	Positive charged surface: 228.845	Negative charged surface: 275.633	Volume: 259.75
Hydrophobic surface: 415.506	Hydrophilic surface: 88.971

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.