MMsINC Database Search


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

MMsINC code: MMs00083921

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccccc1Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H13ClN2/c1-11-10-16(12-6-2-4-8-14(12)18-11)19-15-9-5-3-7-13(15)17/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.478 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.64142	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.0482379	Sterimol/B1: 2.13158	Sterimol/B2: 3.2111	Sterimol/B3: 3.49944
Sterimol/B4: 8.49643	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 489.397	Positive charged surface: 247.086	Negative charged surface: 236.721	Volume: 256.5
Hydrophobic surface: 464.889	Hydrophilic surface: 24.508

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.