MMsINC Database Search


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

MMsINC code: MMs02707416

Type: Neutral
Formula: C₁₄H₉ClN₂O

SMILES:

Clc1cc2NC(=O)/C(/c2cc1)=C/c1cccnc1

InChI:

InChI=1/C14H9ClN2O/c15-10-3-4-11-12(14(18)17-13(11)7-10)6-9-2-1-5-16-8-9/h1-8H,(H,17,18)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8471 kcal/mol

Physical Properties
Molecular Weight: 256.692 g/mol	logS: -3.46883	SlogP: 3.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0540338	Sterimol/B1: 2.36326	Sterimol/B2: 3.69317	Sterimol/B3: 5.18415
Sterimol/B4: 5.65005	Sterimol/L: 12.1582

Surface and Volume Properties
Accessible surface: 442.304	Positive charged surface: 228.499	Negative charged surface: 213.805	Volume: 228.125
Hydrophobic surface: 346.343	Hydrophilic surface: 95.961

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.