MMsINC Database Search


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

MMsINC code: MMs00282162

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H17N3O2/c1-11-7-12(2)9-14(8-11)19-16(21)15(20)18-10-13-3-5-17-6-4-13/h3-9H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6666 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.21714	SlogP: 2.21974	Reactive groups: 0

Topological Properties
Globularity: 0.0423976	Sterimol/B1: 2.42461	Sterimol/B2: 3.53988	Sterimol/B3: 3.83257
Sterimol/B4: 6.45798	Sterimol/L: 16.8511

Surface and Volume Properties
Accessible surface: 552.793	Positive charged surface: 370.997	Negative charged surface: 181.796	Volume: 278
Hydrophobic surface: 434.943	Hydrophilic surface: 117.85

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.