MMsINC Database Search


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MMsINC code: MMs00656076

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)N1CCCC1

InChI:

InChI=1/C15H16ClN3O2/c16-12-5-3-11(4-6-12)15-17-13(21-18-15)7-8-14(20)19-9-1-2-10-19/h3-6H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2828 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.45393	SlogP: 2.94497	Reactive groups: 0

Topological Properties
Globularity: 0.0559867	Sterimol/B1: 2.37451	Sterimol/B2: 3.95213	Sterimol/B3: 4.20737
Sterimol/B4: 4.6494	Sterimol/L: 18.7324

Surface and Volume Properties
Accessible surface: 556.218	Positive charged surface: 331.485	Negative charged surface: 224.733	Volume: 280.75
Hydrophobic surface: 476.525	Hydrophilic surface: 79.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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.