MMsINC Database Search


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MMsINC code: MMs03951016

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(NC(=N)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H17N3O/c14-13(16-9-5-2-6-10-16)15-12(17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8322 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -2.60846	SlogP: 1.83707	Reactive groups: 0

Topological Properties
Globularity: 0.0301314	Sterimol/B1: 2.99168	Sterimol/B2: 3.1908	Sterimol/B3: 3.2533
Sterimol/B4: 5.33816	Sterimol/L: 14.3356

Surface and Volume Properties
Accessible surface: 461.634	Positive charged surface: 307.656	Negative charged surface: 153.978	Volume: 232.25
Hydrophobic surface: 372.455	Hydrophilic surface: 89.179

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.