MMsINC Database Search


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

MMsINC code: MMs02861980

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)C(O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H11ClN2O/c15-10-7-5-9(6-8-10)13(18)14-16-11-3-1-2-4-12(11)17-14/h1-8,13,18H,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7234 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.90961	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.138289	Sterimol/B1: 3.15905	Sterimol/B2: 3.96407	Sterimol/B3: 4.00938
Sterimol/B4: 5.005	Sterimol/L: 14.3613

Surface and Volume Properties
Accessible surface: 475.37	Positive charged surface: 226.423	Negative charged surface: 248.947	Volume: 235.125
Hydrophobic surface: 396.332	Hydrophilic surface: 79.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.