MMsINC Database Search


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MMsINC code: MMs03422833

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)CCOc1ncnc2ncccc12

InChI:

InChI=1/C17H17N3O2/c1-2-21-14-7-5-13(6-8-14)9-11-22-17-15-4-3-10-18-16(15)19-12-20-17/h3-8,10,12H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2608 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.68194	SlogP: 3.04497	Reactive groups: 0

Topological Properties
Globularity: 0.0385242	Sterimol/B1: 3.17025	Sterimol/B2: 4.27397	Sterimol/B3: 4.42021
Sterimol/B4: 4.49095	Sterimol/L: 19.3816

Surface and Volume Properties
Accessible surface: 571.05	Positive charged surface: 392.225	Negative charged surface: 173.906	Volume: 288.5
Hydrophobic surface: 447.519	Hydrophilic surface: 123.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.