MMsINC Database Search


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

MMsINC code: MMs02082483

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H16N4O3/c1-11(21)19-12-6-4-7-13(9-12)20-16(23)15(22)18-10-14-5-2-3-8-17-14/h2-9H,10H2,1H3,(H,18,22)(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0558 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.63167	SlogP: 1.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0328213	Sterimol/B1: 2.20256	Sterimol/B2: 3.50789	Sterimol/B3: 3.69506
Sterimol/B4: 6.9701	Sterimol/L: 19.198

Surface and Volume Properties
Accessible surface: 580.79	Positive charged surface: 363.905	Negative charged surface: 216.885	Volume: 290.375
Hydrophobic surface: 415.707	Hydrophilic surface: 165.083

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.