MMsINC Database Search


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

MMsINC code: MMs02143080

Type: Neutral
Formula: C₁₆H₁₁ClN₆

SMILES:

Clc1cc(ccc1)-c1[nH]ncc1-c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H11ClN6/c17-12-6-4-5-11(9-12)15-14(10-18-19-15)16-20-21-22-23(16)13-7-2-1-3-8-13/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6434 kcal/mol

Physical Properties
Molecular Weight: 322.759 g/mol	logS: -5.3045	SlogP: 3.3728	Reactive groups: 0

Topological Properties
Globularity: 0.119527	Sterimol/B1: 2.89739	Sterimol/B2: 4.63006	Sterimol/B3: 4.88111
Sterimol/B4: 5.30021	Sterimol/L: 14.6767

Surface and Volume Properties
Accessible surface: 519.382	Positive charged surface: 219.358	Negative charged surface: 270.557	Volume: 285.125
Hydrophobic surface: 426.17	Hydrophilic surface: 93.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.