MMsINC Database Search


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

MMsINC code: MMs00292928

Type: Neutral
Formula: C₁₉H₁₃ClN₂

SMILES:

Clc1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C19H13ClN2/c20-13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2503 kcal/mol

Physical Properties
Molecular Weight: 304.78 g/mol	logS: -6.17471	SlogP: 5.785	Reactive groups: 0

Topological Properties
Globularity: 0.174609	Sterimol/B1: 2.46089	Sterimol/B2: 3.15296	Sterimol/B3: 5.91676
Sterimol/B4: 9.64764	Sterimol/L: 12.4592

Surface and Volume Properties
Accessible surface: 525.902	Positive charged surface: 254.465	Negative charged surface: 265.712	Volume: 288.5
Hydrophobic surface: 485.701	Hydrophilic surface: 40.201

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.