MMsINC Database Search


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MMsINC code: MMs00114887

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O(C)c1cc2nc([nH]c2cc1)N1CCCCC1

InChI:

InChI=1/C13H17N3O/c1-17-10-5-6-11-12(9-10)15-13(14-11)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6931 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.13826	SlogP: 2.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0291905	Sterimol/B1: 2.72867	Sterimol/B2: 3.30005	Sterimol/B3: 3.30309
Sterimol/B4: 4.54445	Sterimol/L: 15.8029

Surface and Volume Properties
Accessible surface: 466.898	Positive charged surface: 360.074	Negative charged surface: 106.824	Volume: 230.75
Hydrophobic surface: 398.892	Hydrophilic surface: 68.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.