MMsINC Database Search


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MMsINC code: MMs00250880

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₂

SMILES:

Clc1cc(Nc2ncccc2C(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C16H16ClN3O2/c17-12-3-1-4-13(11-12)19-15-14(5-2-6-18-15)16(21)20-7-9-22-10-8-20/h1-6,11H,7-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7847 kcal/mol

Physical Properties
Molecular Weight: 317.776 g/mol	logS: -3.12423	SlogP: 2.951	Reactive groups: 0

Topological Properties
Globularity: 0.0805568	Sterimol/B1: 2.47626	Sterimol/B2: 3.48743	Sterimol/B3: 4.21488
Sterimol/B4: 8.11532	Sterimol/L: 14.6971

Surface and Volume Properties
Accessible surface: 536.737	Positive charged surface: 343.149	Negative charged surface: 193.588	Volume: 285.25
Hydrophobic surface: 481.443	Hydrophilic surface: 55.294

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.