MMsINC Database Search


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

MMsINC code: MMs00075967

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1ccc(NC(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C14H14ClN3O/c15-12-1-3-13(4-2-12)18-14(19)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7728 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -2.73371	SlogP: 3.09917	Reactive groups: 0

Topological Properties
Globularity: 0.0444726	Sterimol/B1: 3.11553	Sterimol/B2: 3.18585	Sterimol/B3: 3.89895
Sterimol/B4: 4.75013	Sterimol/L: 17.4901

Surface and Volume Properties
Accessible surface: 519.277	Positive charged surface: 313.055	Negative charged surface: 206.222	Volume: 258.75
Hydrophobic surface: 438.853	Hydrophilic surface: 80.424

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.