MMsINC Database Search


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MMsINC code: MMs02361420

Type: Neutral
Formula: C₁₃H₁₆ClN₅O

SMILES:

Clc1ccccc1OCCCC=1C(NC(=NC=1N)N)=N

InChI:

InChI=1/C13H16ClN5O/c14-9-5-1-2-6-10(9)20-7-3-4-8-11(15)18-13(17)19-12(8)16/h1-2,5-6H,3-4,7H2,(H6,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9515 kcal/mol

Physical Properties
Molecular Weight: 293.758 g/mol	logS: -3.53298	SlogP: 1.56447	Reactive groups: 0

Topological Properties
Globularity: 0.0676572	Sterimol/B1: 2.48448	Sterimol/B2: 3.73512	Sterimol/B3: 4.3627
Sterimol/B4: 5.67887	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 531.05	Positive charged surface: 315.341	Negative charged surface: 215.709	Volume: 265.5
Hydrophobic surface: 300.216	Hydrophilic surface: 230.834

Pharmacophoric Properties
Hydrogen bond donors: 4	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.