MMsINC Database Search


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

MMsINC code: MMs02815289

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1cc2nc(n(c2cc1)CCc1ncccc1)-c1ncccc1

InChI:

InChI=1/C19H15N5O2/c25-24(26)15-7-8-18-17(13-15)22-19(16-6-2-4-11-21-16)23(18)12-9-14-5-1-3-10-20-14/h1-8,10-11,13H,9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2104 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.60929	SlogP: 3.91057	Reactive groups: 0

Topological Properties
Globularity: 0.0328503	Sterimol/B1: 2.37441	Sterimol/B2: 2.4831	Sterimol/B3: 3.32033
Sterimol/B4: 10.7103	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 573.496	Positive charged surface: 322.32	Negative charged surface: 251.176	Volume: 319.875
Hydrophobic surface: 465.954	Hydrophilic surface: 107.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.