MMsINC Database Search


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

MMsINC code: MMs00840902

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C14H9ClN2O2/c15-10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-12(11)14(17)19/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1065 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -3.3317	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.1343	Sterimol/B1: 3.38269	Sterimol/B2: 3.6601	Sterimol/B3: 4.60321
Sterimol/B4: 4.75004	Sterimol/L: 14.1247

Surface and Volume Properties
Accessible surface: 461.934	Positive charged surface: 230.236	Negative charged surface: 231.697	Volume: 238.125
Hydrophobic surface: 357.738	Hydrophilic surface: 104.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.