MMsINC Database Search


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

MMsINC code: MMs00189905

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ccccc1NC(=O)Nc1cccnc1

InChI:

InChI=1/C12H10ClN3O/c13-10-5-1-2-6-11(10)16-12(17)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5954 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.7282	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0366469	Sterimol/B1: 2.14658	Sterimol/B2: 2.48485	Sterimol/B3: 3.76157
Sterimol/B4: 6.20429	Sterimol/L: 14.4095

Surface and Volume Properties
Accessible surface: 447.258	Positive charged surface: 257.163	Negative charged surface: 190.095	Volume: 222.125
Hydrophobic surface: 382.037	Hydrophilic surface: 65.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.