MMsINC Database Search


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

MMsINC code: MMs02678978

Type: Neutral
Formula: C₁₆H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC

InChI:

InChI=1/C16H14ClN5O/c1-2-22-20-15(19-21-22)13-5-3-4-6-14(13)18-16(23)11-7-9-12(17)10-8-11/h3-10H,2H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1273 kcal/mol

Physical Properties
Molecular Weight: 327.775 g/mol	logS: -4.94662	SlogP: 3.5321	Reactive groups: 0

Topological Properties
Globularity: 0.0445533	Sterimol/B1: 2.09064	Sterimol/B2: 2.97613	Sterimol/B3: 3.80034
Sterimol/B4: 9.49536	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 557.764	Positive charged surface: 287.202	Negative charged surface: 270.561	Volume: 295
Hydrophobic surface: 456.03	Hydrophilic surface: 101.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.