MMsINC Database Search


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

MMsINC code: MMs02816138

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1c2c(ccc1)c(nc(c2)-c1ncccc1)N

InChI:

InChI=1/C14H10ClN3/c15-11-5-3-4-9-10(11)8-13(18-14(9)16)12-6-1-2-7-17-12/h1-8H,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4843 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -3.87689	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 1.57366e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 4.04664
Sterimol/B4: 6.46586	Sterimol/L: 14.2193

Surface and Volume Properties
Accessible surface: 457.587	Positive charged surface: 241.316	Negative charged surface: 205.2	Volume: 236.5
Hydrophobic surface: 364.152	Hydrophilic surface: 93.435

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.