MMsINC Database Search


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

MMsINC code: MMs02474655

Type: Ionized
Formula: C₂₀H₁₈N₅O₂-

SMILES:

O=C([O-])c1cc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)ccc1

InChI:

InChI=1/C20H19N5O2/c1-15-13-18(25(11-3-9-21)12-4-10-22)7-8-19(15)24-23-17-6-2-5-16(14-17)20(26)27/h2,5-8,13-14H,3-4,11-12H2,1H3,(H,26,27)/p-1/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6764 kcal/mol

Physical Properties
Molecular Weight: 360.397 g/mol	logS: -4.11399	SlogP: 3.40769	Reactive groups: 0

Topological Properties
Globularity: 0.0446763	Sterimol/B1: 2.39768	Sterimol/B2: 3.25369	Sterimol/B3: 4.48537
Sterimol/B4: 8.96577	Sterimol/L: 18.032

Surface and Volume Properties
Accessible surface: 654.753	Positive charged surface: 347.613	Negative charged surface: 307.14	Volume: 352.625
Hydrophobic surface: 396.008	Hydrophilic surface: 258.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02474654
NCID-ZINC05552618