MMsINC Database Search


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

MMsINC code: MMs02913759

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ncccc1

InChI:

InChI=1/C14H11ClN2O/c15-12-6-2-1-5-11(12)8-9-14(18)17-13-7-3-4-10-16-13/h1-10H,(H,16,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0956 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.6481	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.000369325	Sterimol/B1: 2.15463	Sterimol/B2: 2.20112	Sterimol/B3: 2.53396
Sterimol/B4: 6.43982	Sterimol/L: 16.3788

Surface and Volume Properties
Accessible surface: 480.78	Positive charged surface: 241.639	Negative charged surface: 239.141	Volume: 241.5
Hydrophobic surface: 420.361	Hydrophilic surface: 60.419

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