MMsINC Database Search


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

MMsINC code: MMs02696949

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1cc(Nc2nc3c(n2C(CC)C)cccc3)ccc1

InChI:

InChI=1/C17H18ClN3/c1-3-12(2)21-16-10-5-4-9-15(16)20-17(21)19-14-8-6-7-13(18)11-14/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9948 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -5.51113	SlogP: 5.4998	Reactive groups: 0

Topological Properties
Globularity: 0.12854	Sterimol/B1: 2.27973	Sterimol/B2: 2.867	Sterimol/B3: 6.00444
Sterimol/B4: 8.04732	Sterimol/L: 13.9433

Surface and Volume Properties
Accessible surface: 535.083	Positive charged surface: 284.739	Negative charged surface: 250.344	Volume: 294.625
Hydrophobic surface: 477.174	Hydrophilic surface: 57.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.