MMsINC Database Search


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MMsINC code: MMs00129247

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C15H19N3O/c19-15(17-12-6-2-1-3-7-12)10-18-11-16-13-8-4-5-9-14(13)18/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4483 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.3423	SlogP: 2.7516	Reactive groups: 0

Topological Properties
Globularity: 0.08296	Sterimol/B1: 2.79769	Sterimol/B2: 3.25082	Sterimol/B3: 4.51687
Sterimol/B4: 5.94531	Sterimol/L: 15.1517

Surface and Volume Properties
Accessible surface: 511.018	Positive charged surface: 360.71	Negative charged surface: 150.307	Volume: 262.625
Hydrophobic surface: 448.428	Hydrophilic surface: 62.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.