MMsINC Database Search


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

MMsINC code: MMs00043160

Type: Neutral
Formula: C₁₀H₁₀ClN₃

SMILES:

Clc1ccc(cc1)-c1nn(C)c(N)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5284 kcal/mol

Physical Properties
Molecular Weight: 207.664 g/mol	logS: -2.87654	SlogP: 2.6819	Reactive groups: 0

Topological Properties
Globularity: 0.00696766	Sterimol/B1: 2.09981	Sterimol/B2: 2.42201	Sterimol/B3: 2.51327
Sterimol/B4: 5.3097	Sterimol/L: 13.6443

Surface and Volume Properties
Accessible surface: 410.967	Positive charged surface: 224.877	Negative charged surface: 186.09	Volume: 193.5
Hydrophobic surface: 331.789	Hydrophilic surface: 79.178

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:

Ions/Tautomers related molecules: no related molecules available.