MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01305148

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(C(=O)NN1Cc2c(cccc2)C1=N)C)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-12(22-14-8-3-2-4-9-14)17(21)19-20-11-13-7-5-6-10-15(13)16(20)18/h2-10,12,18H,11H2,1H3,(H,19,21)/b18-16-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.065 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.2046	SlogP: 2.59267	Reactive groups: 0

Topological Properties
Globularity: 0.0450591	Sterimol/B1: 2.04426	Sterimol/B2: 3.50609	Sterimol/B3: 3.58332
Sterimol/B4: 6.2504	Sterimol/L: 18.0597

Surface and Volume Properties
Accessible surface: 552.389	Positive charged surface: 324.698	Negative charged surface: 227.691	Volume: 288.375
Hydrophobic surface: 433.967	Hydrophilic surface: 118.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.