MMsINC Database Search


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MMsINC code: MMs00172111

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H17N3O/c1-19-15-6-4-3-5-14(15)18-16(19)17-11-12-7-9-13(20-2)10-8-12/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8642 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.91507	SlogP: 3.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0488239	Sterimol/B1: 2.09519	Sterimol/B2: 3.58177	Sterimol/B3: 3.8326
Sterimol/B4: 6.68536	Sterimol/L: 17.8432

Surface and Volume Properties
Accessible surface: 533.299	Positive charged surface: 372.397	Negative charged surface: 160.902	Volume: 271.25
Hydrophobic surface: 480.018	Hydrophilic surface: 53.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.