MMsINC Database Search


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

MMsINC code: MMs03197865

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C16H13N3O3/c1-9-5-6-17-13(7-9)18-14(20)10-3-4-11-12(8-10)16(22)19(2)15(11)21/h3-8H,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8116 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.43176	SlogP: 1.86812	Reactive groups: 0

Topological Properties
Globularity: 0.00469871	Sterimol/B1: 2.53006	Sterimol/B2: 2.53662	Sterimol/B3: 3.23884
Sterimol/B4: 5.69433	Sterimol/L: 17.6667

Surface and Volume Properties
Accessible surface: 525.855	Positive charged surface: 334.579	Negative charged surface: 191.276	Volume: 270.375
Hydrophobic surface: 386.862	Hydrophilic surface: 138.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.