MMsINC Database Search


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

MMsINC code: MMs03897761

Type: Neutral
Formula: C₁₃H₁₆ClN₃

SMILES:

Clc1cc2[nH]c(nc2cc1)N1CCC(CC1)C

InChI:

InChI=1/C13H16ClN3/c1-9-4-6-17(7-5-9)13-15-11-3-2-10(14)8-12(11)16-13/h2-3,8-9H,4-7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7378 kcal/mol

Physical Properties
Molecular Weight: 249.745 g/mol	logS: -4.33739	SlogP: 3.4526	Reactive groups: 0

Topological Properties
Globularity: 0.034122	Sterimol/B1: 2.92727	Sterimol/B2: 3.11338	Sterimol/B3: 3.76912
Sterimol/B4: 4.04167	Sterimol/L: 15.7062

Surface and Volume Properties
Accessible surface: 473.737	Positive charged surface: 297.236	Negative charged surface: 176.501	Volume: 237.875
Hydrophobic surface: 396.52	Hydrophilic surface: 77.217

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.