MMsINC Database Search


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MMsINC code: MMs01895871

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(N(CC)CC)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H17N3O/c1-3-20(4-2)17(21)12-8-7-11-15-16(12)19-14-10-6-5-9-13(14)18-15/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7128 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.19412	SlogP: 3.265	Reactive groups: 0

Topological Properties
Globularity: 0.108609	Sterimol/B1: 2.47289	Sterimol/B2: 3.27809	Sterimol/B3: 5.61651
Sterimol/B4: 7.06922	Sterimol/L: 14.6191

Surface and Volume Properties
Accessible surface: 518.936	Positive charged surface: 323.78	Negative charged surface: 195.156	Volume: 279.5
Hydrophobic surface: 411.51	Hydrophilic surface: 107.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.