MMsINC Database Search


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

MMsINC code: MMs01314083

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)\C(=C\c2ccc(OC)cc2)\C#N)ccc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-16-7-5-12(6-8-16)9-13(11-19)17(21)20-15-4-2-3-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8076 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.03232	SlogP: 3.89428	Reactive groups: 0

Topological Properties
Globularity: 0.010698	Sterimol/B1: 2.45147	Sterimol/B2: 2.82239	Sterimol/B3: 3.46064
Sterimol/B4: 5.76745	Sterimol/L: 18.2922

Surface and Volume Properties
Accessible surface: 555.926	Positive charged surface: 283.394	Negative charged surface: 272.532	Volume: 288.875
Hydrophobic surface: 451.912	Hydrophilic surface: 104.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.