MMsINC Database Search


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

MMsINC code: MMs02696810

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1NCC(O)C)cccc2

InChI:

InChI=1/C17H18ClN3O/c1-12(22)10-19-17-20-15-8-4-5-9-16(15)21(17)11-13-6-2-3-7-14(13)18/h2-9,12,22H,10-11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7812 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -4.72365	SlogP: 3.7971	Reactive groups: 0

Topological Properties
Globularity: 0.106519	Sterimol/B1: 2.69281	Sterimol/B2: 4.2731	Sterimol/B3: 4.59281
Sterimol/B4: 7.49563	Sterimol/L: 14.2033

Surface and Volume Properties
Accessible surface: 548.714	Positive charged surface: 324.153	Negative charged surface: 224.561	Volume: 302.75
Hydrophobic surface: 437.505	Hydrophilic surface: 111.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.