MMsINC Database Search


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MMsINC code: MMs00868097

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

OCCNc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C17H17N3O/c1-12-5-4-6-13(11-12)16-19-15-8-3-2-7-14(15)17(20-16)18-9-10-21/h2-8,11,21H,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9394 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.19918	SlogP: 3.00942	Reactive groups: 0

Topological Properties
Globularity: 0.0144369	Sterimol/B1: 2.58562	Sterimol/B2: 2.73927	Sterimol/B3: 5.96305
Sterimol/B4: 6.2346	Sterimol/L: 14.8479

Surface and Volume Properties
Accessible surface: 540.477	Positive charged surface: 338.129	Negative charged surface: 191.727	Volume: 281.125
Hydrophobic surface: 444.151	Hydrophilic surface: 96.326

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.