MMsINC Database Search


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

MMsINC code: MMs02299570

Type: Neutral
Formula: C₁₇H₁₁ClN₂O

SMILES:

Clc1[nH]c2c(cccc2)c1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8466 kcal/mol

Physical Properties
Molecular Weight: 294.741 g/mol	logS: -5.32813	SlogP: 4.314	Reactive groups: 0

Topological Properties
Globularity: 0.208772	Sterimol/B1: 2.2978	Sterimol/B2: 3.35172	Sterimol/B3: 5.95795
Sterimol/B4: 6.96312	Sterimol/L: 11.9607

Surface and Volume Properties
Accessible surface: 486.398	Positive charged surface: 234.136	Negative charged surface: 249.449	Volume: 264.75
Hydrophobic surface: 383.088	Hydrophilic surface: 103.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.