MMsINC Database Search


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

MMsINC code: MMs01489736

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₂

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C15H11Cl2N3O2/c1-9-11(16)7-19-15(14(9)17)20-13(21)8-22-12-5-3-2-4-10(12)6-18/h2-5,7H,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7357 kcal/mol

Physical Properties
Molecular Weight: 336.178 g/mol	logS: -4.46479	SlogP: 3.586	Reactive groups: 0

Topological Properties
Globularity: 0.0048732	Sterimol/B1: 2.37667	Sterimol/B2: 2.51239	Sterimol/B3: 3.54208
Sterimol/B4: 6.57931	Sterimol/L: 17.221

Surface and Volume Properties
Accessible surface: 556.2	Positive charged surface: 277.288	Negative charged surface: 278.912	Volume: 289.125
Hydrophobic surface: 421.592	Hydrophilic surface: 134.608

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.