MMsINC Database Search


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

MMsINC code: MMs00840883

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C15H11ClN2O2/c16-11-5-3-10(4-6-11)7-9-18-14(19)12-2-1-8-17-13(12)15(18)20/h1-6,8H,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7586 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -3.39317	SlogP: 2.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0197411	Sterimol/B1: 2.45287	Sterimol/B2: 2.99405	Sterimol/B3: 3.45013
Sterimol/B4: 4.5433	Sterimol/L: 17.1194

Surface and Volume Properties
Accessible surface: 500.119	Positive charged surface: 253.526	Negative charged surface: 246.593	Volume: 255.875
Hydrophobic surface: 398.078	Hydrophilic surface: 102.041

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.