MMsINC Database Search


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MMsINC code: MMs00137395

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1nc(nc1C)-c1ccc(nc1OCC)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8734 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -5.64401	SlogP: 3.81414	Reactive groups: 0

Topological Properties
Globularity: 0.00949165	Sterimol/B1: 2.37532	Sterimol/B2: 2.38832	Sterimol/B3: 2.51312
Sterimol/B4: 8.59451	Sterimol/L: 17.5178

Surface and Volume Properties
Accessible surface: 562.262	Positive charged surface: 341.957	Negative charged surface: 214.77	Volume: 288.5
Hydrophobic surface: 469.729	Hydrophilic surface: 92.533

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.