MMsINC Database Search


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MMsINC code: MMs03303840

Type: Neutral
Formula: C₁₆H₁₅ClN₂

SMILES:

Clc1ccc(cc1)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C16H15ClN2/c1-2-11-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5929 kcal/mol

Physical Properties
Molecular Weight: 270.763 g/mol	logS: -5.64752	SlogP: 5.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0355445	Sterimol/B1: 2.11239	Sterimol/B2: 2.59443	Sterimol/B3: 3.07223
Sterimol/B4: 8.48402	Sterimol/L: 14.9357

Surface and Volume Properties
Accessible surface: 495.139	Positive charged surface: 253.971	Negative charged surface: 241.168	Volume: 264.375
Hydrophobic surface: 451.22	Hydrophilic surface: 43.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.