MMsINC Database Search


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

MMsINC code: MMs02198048

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1cc2c(N=C(NC2=O)c2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2781 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -4.33169	SlogP: 2.8673	Reactive groups: 0

Topological Properties
Globularity: 0.00227251	Sterimol/B1: 2.12625	Sterimol/B2: 2.16443	Sterimol/B3: 3.8615
Sterimol/B4: 5.0627	Sterimol/L: 15.4075

Surface and Volume Properties
Accessible surface: 460.087	Positive charged surface: 215.988	Negative charged surface: 244.098	Volume: 234.5
Hydrophobic surface: 352.115	Hydrophilic surface: 107.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.