MMsINC Database Search


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

MMsINC code: MMs03715976

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=[N+]([O-])c1ccc(N2N=C(CC2c2cn(nc2)C)c2ccccc2)cc1

InChI:

InChI=1/C19H17N5O2/c1-22-13-15(12-20-22)19-11-18(14-5-3-2-4-6-14)21-23(19)16-7-9-17(10-8-16)24(25)26/h2-10,12-13,19H,11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.554 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.30023	SlogP: 4.1387	Reactive groups: 0

Topological Properties
Globularity: 0.0591965	Sterimol/B1: 2.38092	Sterimol/B2: 3.01482	Sterimol/B3: 4.16153
Sterimol/B4: 11.1305	Sterimol/L: 16.4903

Surface and Volume Properties
Accessible surface: 601.707	Positive charged surface: 343.229	Negative charged surface: 258.478	Volume: 326.375
Hydrophobic surface: 476.497	Hydrophilic surface: 125.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.