MMsINC Database Search


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

MMsINC code: MMs02295541

Type: Neutral
Formula: C₁₃H₁₅ClN₄

SMILES:

Clc1ncnc(NCCCc2ccccc2)c1N

InChI:

InChI=1/C13H15ClN4/c14-12-11(15)13(18-9-17-12)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6679 kcal/mol

Physical Properties
Molecular Weight: 262.744 g/mol	logS: -3.19303	SlogP: 2.75687	Reactive groups: 0

Topological Properties
Globularity: 0.058079	Sterimol/B1: 3.42305	Sterimol/B2: 3.61713	Sterimol/B3: 3.61901
Sterimol/B4: 5.06327	Sterimol/L: 16.8147

Surface and Volume Properties
Accessible surface: 504.611	Positive charged surface: 306.827	Negative charged surface: 197.784	Volume: 251
Hydrophobic surface: 372.207	Hydrophilic surface: 132.404

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.