MMsINC Database Search


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

MMsINC code: MMs03390832

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C(N=NC(=C)c1cc(N(O)O)ccc1)c1[nH]nc-2c1CCc1c-2cccc1

InChI:

InChI=1/C20H17N5O3/c1-12(14-6-4-7-15(11-14)25(27)28)21-24-20(26)19-17-10-9-13-5-2-3-8-16(13)18(17)22-23-19/h2-8,11,27-28H,1,9-10H2,(H,22,23)/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.554 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -4.959	SlogP: 4.02334	Reactive groups: 1

Topological Properties
Globularity: 0.00379336	Sterimol/B1: 2.36176	Sterimol/B2: 2.86977	Sterimol/B3: 2.95294
Sterimol/B4: 6.67237	Sterimol/L: 21.7934

Surface and Volume Properties
Accessible surface: 639.96	Positive charged surface: 347.758	Negative charged surface: 292.202	Volume: 342.125
Hydrophobic surface: 407.338	Hydrophilic surface: 232.622

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.