MMsINC Database Search


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MMsINC code: MMs00852790

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ncc(cc1)C)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H17N3O/c1-12-7-8-16(18-10-12)19-17(21)9-13-11-20(2)15-6-4-3-5-14(13)15/h3-8,10-11H,9H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2765 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.81384	SlogP: 3.42209	Reactive groups: 0

Topological Properties
Globularity: 0.119337	Sterimol/B1: 2.49503	Sterimol/B2: 4.92317	Sterimol/B3: 5.02536
Sterimol/B4: 5.70062	Sterimol/L: 15.5687

Surface and Volume Properties
Accessible surface: 546.818	Positive charged surface: 369.294	Negative charged surface: 173.878	Volume: 281.25
Hydrophobic surface: 480.856	Hydrophilic surface: 65.962

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.