MMsINC Database Search


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

MMsINC code: MMs01282283

Type: Neutral
Formula: C₁₆H₁₃N₅O₄

SMILES:

O=C1N(N=Nc2c1cccc2)COC(=O)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C16H13N5O4/c17-16(24)18-11-7-5-10(6-8-11)15(23)25-9-21-14(22)12-3-1-2-4-13(12)19-20-21/h1-8H,9H2,(H3,17,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4656 kcal/mol

Physical Properties
Molecular Weight: 339.311 g/mol	logS: -3.78559	SlogP: 2.4462	Reactive groups: 0

Topological Properties
Globularity: 0.0792497	Sterimol/B1: 2.76684	Sterimol/B2: 2.88492	Sterimol/B3: 4.80992
Sterimol/B4: 6.24294	Sterimol/L: 17.9615

Surface and Volume Properties
Accessible surface: 578.397	Positive charged surface: 328.686	Negative charged surface: 249.711	Volume: 295.125
Hydrophobic surface: 371.226	Hydrophilic surface: 207.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.