MMsINC Database Search


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MMsINC code: MMs00137405

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1nc(nc1-c1cc(ccc1)C)-c1ccc(nc1OCC)C

InChI:

InChI=1/C17H17N3O2/c1-4-21-17-14(9-8-12(3)18-17)15-19-16(22-20-15)13-7-5-6-11(2)10-13/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8514 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -6.25559	SlogP: 3.81414	Reactive groups: 0

Topological Properties
Globularity: 0.00856609	Sterimol/B1: 2.13582	Sterimol/B2: 2.5109	Sterimol/B3: 2.51268
Sterimol/B4: 8.87608	Sterimol/L: 16.7876

Surface and Volume Properties
Accessible surface: 578.365	Positive charged surface: 368.45	Negative charged surface: 209.916	Volume: 292.75
Hydrophobic surface: 500.469	Hydrophilic surface: 77.896

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.