MMsINC Database Search


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

MMsINC code: MMs01326236

Type: Neutral
Formula: C₁₄H₁₁ClN₄

SMILES:

Clc1ccc(cc1)-c1n(nnc1)-c1cc(N)ccc1

InChI:

InChI=1/C14H11ClN4/c15-11-6-4-10(5-7-11)14-9-17-18-19(14)13-3-1-2-12(16)8-13/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3727 kcal/mol

Physical Properties
Molecular Weight: 270.723 g/mol	logS: -3.9094	SlogP: 3.1699	Reactive groups: 0

Topological Properties
Globularity: 0.111287	Sterimol/B1: 2.35714	Sterimol/B2: 4.01084	Sterimol/B3: 5.20819
Sterimol/B4: 6.11856	Sterimol/L: 11.9122

Surface and Volume Properties
Accessible surface: 467.279	Positive charged surface: 218.53	Negative charged surface: 248.749	Volume: 245.5
Hydrophobic surface: 354.19	Hydrophilic surface: 113.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.