MMsINC Database Search


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

MMsINC code: MMs01028049

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H16N4O2/c1-11-5-7-13(8-6-11)17-15(21)10-20-16(22)14-4-3-9-19(14)12(2)18-20/h3-9H,10H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2499 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.13572	SlogP: 2.07252	Reactive groups: 0

Topological Properties
Globularity: 0.0925979	Sterimol/B1: 2.97661	Sterimol/B2: 3.04056	Sterimol/B3: 5.07366
Sterimol/B4: 5.48257	Sterimol/L: 16.2396

Surface and Volume Properties
Accessible surface: 551.671	Positive charged surface: 321.606	Negative charged surface: 230.065	Volume: 282.625
Hydrophobic surface: 428.577	Hydrophilic surface: 123.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.