MMsINC Database Search


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MMsINC code: MMs02794717

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O1CCCC1CNc1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C15H17N3O/c1-2-5-12(6-3-1)14-9-15(18-11-17-14)16-10-13-7-4-8-19-13/h1-3,5-6,9,11,13H,4,7-8,10H2,(H,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9768 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.48566	SlogP: 2.7345	Reactive groups: 0

Topological Properties
Globularity: 0.029537	Sterimol/B1: 2.84463	Sterimol/B2: 3.21452	Sterimol/B3: 3.24959
Sterimol/B4: 7.83368	Sterimol/L: 15.5712

Surface and Volume Properties
Accessible surface: 509.629	Positive charged surface: 350.705	Negative charged surface: 153.389	Volume: 255.875
Hydrophobic surface: 405.926	Hydrophilic surface: 103.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.