MMsINC Database Search


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MMsINC code: MMs02095761

Type: Tautomer
Formula: C₁₁H₁₅ClN₂

SMILES:

Clc1ncc(cc1)CN1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6228 kcal/mol

Physical Properties
Molecular Weight: 210.708 g/mol	logS: -1.79789	SlogP: 2.9873	Reactive groups: 0

Topological Properties
Globularity: 0.136956	Sterimol/B1: 2.6357	Sterimol/B2: 2.74057	Sterimol/B3: 3.98665
Sterimol/B4: 5.10634	Sterimol/L: 13.0553

Surface and Volume Properties
Accessible surface: 416.731	Positive charged surface: 270.165	Negative charged surface: 146.566	Volume: 204.875
Hydrophobic surface: 387.231	Hydrophilic surface: 29.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs02095760
KEYORGANICS-ZINC01385153