MMsINC Database Search


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

MMsINC code: MMs00354572

Type: Neutral
Formula: C₁₈H₁₉N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)/C(=N/Nc1nc(nc(-n2nc(cc2C)C)c1)C)/C

InChI:

InChI=1/C18H19N7O2/c1-11-9-12(2)24(23-11)18-10-17(19-14(4)20-18)22-21-13(3)15-5-7-16(8-6-15)25(26)27/h5-10H,1-4H3,(H,19,20,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.411 kcal/mol

Physical Properties
Molecular Weight: 365.397 g/mol	logS: -4.40166	SlogP: 3.33186	Reactive groups: 0

Topological Properties
Globularity: 0.011215	Sterimol/B1: 2.40021	Sterimol/B2: 2.51703	Sterimol/B3: 3.85178
Sterimol/B4: 8.2254	Sterimol/L: 20.1327

Surface and Volume Properties
Accessible surface: 653.276	Positive charged surface: 359.272	Negative charged surface: 294.004	Volume: 342.75
Hydrophobic surface: 489.517	Hydrophilic surface: 163.759

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.