MMsINC Database Search


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MMsINC code: MMs00137406

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)-c1ccc(nc1OCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1973 kcal/mol

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

Topological Properties
Globularity: 0.00997225	Sterimol/B1: 2.12162	Sterimol/B2: 2.37644	Sterimol/B3: 2.50648
Sterimol/B4: 8.87938	Sterimol/L: 16.3236

Surface and Volume Properties
Accessible surface: 569.312	Positive charged surface: 366.689	Negative charged surface: 202.623	Volume: 289.125
Hydrophobic surface: 492.534	Hydrophilic surface: 76.778

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.