MMsINC Database Search


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MMsINC code: MMs02395571

Type: Neutral
Formula: C₂₄H₂₁N₅

SMILES:

N(=Nc1c2c(ccc1N)cccc2)c1ccc(N=Nc2ccccc2C)cc1C

InChI:

InChI=1/C24H21N5/c1-16-7-3-6-10-22(16)27-26-19-12-14-23(17(2)15-19)28-29-24-20-9-5-4-8-18(20)11-13-21(24)25/h3-15H,25H2,1-2H3/b27-26+,29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.529 kcal/mol

Physical Properties
Molecular Weight: 379.467 g/mol	logS: -7.09018	SlogP: 7.86964	Reactive groups: 0

Topological Properties
Globularity: 0.0344926	Sterimol/B1: 2.57894	Sterimol/B2: 2.98033	Sterimol/B3: 4.62689
Sterimol/B4: 7.10258	Sterimol/L: 20.4396

Surface and Volume Properties
Accessible surface: 675.273	Positive charged surface: 380.963	Negative charged surface: 283.825	Volume: 379.875
Hydrophobic surface: 622.68	Hydrophilic surface: 52.593

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.