MMsINC Database Search


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MMsINC code: MMs00750084

Type: Neutral
Formula: C₁₃H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NNC=1CCCCC=1

InChI:

InChI=1/C13H15ClN2O/c14-11-6-4-5-10(9-11)13(17)16-15-12-7-2-1-3-8-12/h4-7,9,15H,1-3,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3659 kcal/mol

Physical Properties
Molecular Weight: 250.729 g/mol	logS: -3.16363	SlogP: 3.0323	Reactive groups: 0

Topological Properties
Globularity: 0.0184804	Sterimol/B1: 2.9277	Sterimol/B2: 2.97604	Sterimol/B3: 3.66553
Sterimol/B4: 5.87007	Sterimol/L: 14.5523

Surface and Volume Properties
Accessible surface: 477.988	Positive charged surface: 255.979	Negative charged surface: 222.009	Volume: 238.125
Hydrophobic surface: 404.759	Hydrophilic surface: 73.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.