MMsINC Database Search


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MMsINC code: MMs02704593

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C/1N(CC)C(=O)N\C\1=C\c1c2c(n(c1)CC=C)cccc2

InChI:

InChI=1/C17H17N3O2/c1-3-9-19-11-12(13-7-5-6-8-15(13)19)10-14-16(21)20(4-2)17(22)18-14/h3,5-8,10-11H,1,4,9H2,2H3,(H,18,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7123 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.38111	SlogP: 3.0063	Reactive groups: 0

Topological Properties
Globularity: 0.0422495	Sterimol/B1: 2.43145	Sterimol/B2: 3.8938	Sterimol/B3: 5.49699
Sterimol/B4: 6.12902	Sterimol/L: 15.5961

Surface and Volume Properties
Accessible surface: 550.817	Positive charged surface: 311.838	Negative charged surface: 233.023	Volume: 287.25
Hydrophobic surface: 369.076	Hydrophilic surface: 181.741

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.