MMsINC Database Search


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MMsINC code: MMs02673708

Type: Neutral
Formula: C₁₃H₁₃ClN₂

SMILES:

Clc1cc(NCCc2ncccc2)ccc1

InChI:

InChI=1/C13H13ClN2/c14-11-4-3-6-13(10-11)16-9-7-12-5-1-2-8-15-12/h1-6,8,10,16H,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6244 kcal/mol

Physical Properties
Molecular Weight: 232.714 g/mol	logS: -2.63978	SlogP: 3.38957	Reactive groups: 0

Topological Properties
Globularity: 0.0385122	Sterimol/B1: 2.1695	Sterimol/B2: 3.51683	Sterimol/B3: 3.76414
Sterimol/B4: 5.47391	Sterimol/L: 14.5112

Surface and Volume Properties
Accessible surface: 470.959	Positive charged surface: 263.629	Negative charged surface: 207.33	Volume: 226.125
Hydrophobic surface: 445.073	Hydrophilic surface: 25.886

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

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Ions/Tautomers related molecules: no related molecules available.