MMsINC Database Search


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

MMsINC code: MMs01082658

Type: Neutral
Formula: C₁₃H₇ClN₂O₂

SMILES:

Clc1cc2c(cc1)C(=O)N(C2=O)c1ccncc1

InChI:

InChI=1/C13H7ClN2O2/c14-8-1-2-10-11(7-8)13(18)16(12(10)17)9-3-5-15-6-4-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9932 kcal/mol

Physical Properties
Molecular Weight: 258.664 g/mol	logS: -3.23474	SlogP: 2.5356	Reactive groups: 0

Topological Properties
Globularity: 6.08822e-07	Sterimol/B1: 2.09762	Sterimol/B2: 2.10287	Sterimol/B3: 3.25005
Sterimol/B4: 4.74667	Sterimol/L: 14.1511

Surface and Volume Properties
Accessible surface: 428.188	Positive charged surface: 220.207	Negative charged surface: 207.981	Volume: 220.75
Hydrophobic surface: 343.109	Hydrophilic surface: 85.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.