MMsINC Database Search


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MMsINC code: MMs03063389

Type: Neutral
Formula: C₁₁H₁₅ClN₂

SMILES:

Clc1ncccc1C1NCCCCC1

InChI:

InChI=1/C11H15ClN2/c12-11-9(5-4-8-14-11)10-6-2-1-3-7-13-10/h4-5,8,10,13H,1-3,6-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7415 kcal/mol

Physical Properties
Molecular Weight: 210.708 g/mol	logS: -1.86871	SlogP: 3.0352	Reactive groups: 0

Topological Properties
Globularity: 0.143327	Sterimol/B1: 2.35281	Sterimol/B2: 2.64551	Sterimol/B3: 3.99966
Sterimol/B4: 5.67498	Sterimol/L: 12.1497

Surface and Volume Properties
Accessible surface: 400.944	Positive charged surface: 260.457	Negative charged surface: 140.487	Volume: 202
Hydrophobic surface: 368.582	Hydrophilic surface: 32.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03063390
PUBCHEM-ZINC03735181