MMsINC Database Search


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

MMsINC code: MMs00202916

Type: Tautomer
Formula: C₁₀H₁₀ClN₃

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)N

InChI:

InChI=1/C10H10ClN3/c1-14-9(6-13-10(14)12)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7843 kcal/mol

Physical Properties
Molecular Weight: 207.664 g/mol	logS: -3.3352	SlogP: 2.6819	Reactive groups: 0

Topological Properties
Globularity: 0.019242	Sterimol/B1: 2.12227	Sterimol/B2: 2.77634	Sterimol/B3: 3.34764
Sterimol/B4: 5.95107	Sterimol/L: 12.2148

Surface and Volume Properties
Accessible surface: 392.273	Positive charged surface: 228.179	Negative charged surface: 164.093	Volume: 190.625
Hydrophobic surface: 293.969	Hydrophilic surface: 98.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00202915
ASINEX-ZINC00873774