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MMsINC code: MMs00335481

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCCC(=O)NCC=C

InChI:

InChI=1/C15H16ClN3O2/c1-2-10-17-13(20)8-5-9-14-18-15(19-21-14)11-6-3-4-7-12(11)16/h2-4,6-7H,1,5,8-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7021 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.70554	SlogP: 3.01487	Reactive groups: 0

Topological Properties
Globularity: 0.033267	Sterimol/B1: 2.71982	Sterimol/B2: 3.27713	Sterimol/B3: 3.75005
Sterimol/B4: 5.59469	Sterimol/L: 19.6036

Surface and Volume Properties
Accessible surface: 577.07	Positive charged surface: 331.411	Negative charged surface: 245.659	Volume: 284.5
Hydrophobic surface: 425.47	Hydrophilic surface: 151.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.