MMsINC Database Search


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MMsINC code: MMs01266018

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C16H16ClN3O/c17-13-6-2-1-5-12(13)11-20-15-8-4-3-7-14(15)19-16(20)18-9-10-21/h1-8,21H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6226 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -4.39644	SlogP: 3.4086	Reactive groups: 0

Topological Properties
Globularity: 0.123521	Sterimol/B1: 2.53471	Sterimol/B2: 3.15527	Sterimol/B3: 4.29706
Sterimol/B4: 8.30809	Sterimol/L: 13.2283

Surface and Volume Properties
Accessible surface: 512.722	Positive charged surface: 308.883	Negative charged surface: 203.84	Volume: 284.25
Hydrophobic surface: 418.677	Hydrophilic surface: 94.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.