MMsINC Database Search


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

MMsINC code: MMs03176586

Type: Neutral
Formula: C₁₂H₁₁ClN₄

SMILES:

Clc1ccc(N=Nc2ccc(nc2N)C)cc1

InChI:

InChI=1/C12H11ClN4/c1-8-2-7-11(12(14)15-8)17-16-10-5-3-9(13)4-6-10/h2-7H,1H3,(H2,14,15)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1551 kcal/mol

Physical Properties
Molecular Weight: 246.701 g/mol	logS: -3.09936	SlogP: 4.04102	Reactive groups: 0

Topological Properties
Globularity: 0.00406585	Sterimol/B1: 2.10295	Sterimol/B2: 2.51201	Sterimol/B3: 3.59037
Sterimol/B4: 4.97837	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 475.135	Positive charged surface: 244.221	Negative charged surface: 230.914	Volume: 227.625
Hydrophobic surface: 396.395	Hydrophilic surface: 78.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.