MMsINC Database Search


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MMsINC code: MMs01772335

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

OCCCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C17H17N3O/c21-12-6-11-18-17-14-9-4-5-10-15(14)19-16(20-17)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7558 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.92703	SlogP: 3.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0120423	Sterimol/B1: 2.37415	Sterimol/B2: 2.37689	Sterimol/B3: 2.63366
Sterimol/B4: 10.5708	Sterimol/L: 15.0001

Surface and Volume Properties
Accessible surface: 540.081	Positive charged surface: 329.769	Negative charged surface: 199.241	Volume: 279.375
Hydrophobic surface: 446.376	Hydrophilic surface: 93.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.