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MMsINC code: MMs02474650

Type: Ionized
Formula: C₂₀H₁₈N₅O₂-

SMILES:

O=C([O-])c1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)cc1

InChI:

InChI=1/C20H19N5O2/c1-15-14-18(25(12-2-10-21)13-3-11-22)8-9-19(15)24-23-17-6-4-16(5-7-17)20(26)27/h4-9,14H,2-3,12-13H2,1H3,(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)=69.5415 kcal/mol

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

Topological Properties
Globularity: 0.0350479	Sterimol/B1: 2.38793	Sterimol/B2: 3.66594	Sterimol/B3: 4.39262
Sterimol/B4: 8.6838	Sterimol/L: 18.5817

Surface and Volume Properties
Accessible surface: 651.213	Positive charged surface: 344.66	Negative charged surface: 306.552	Volume: 354.5
Hydrophobic surface: 393.978	Hydrophilic surface: 257.235

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:

MMs02474649
NCID-ZINC05552614