MMsINC Database Search


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MMsINC code: MMs02159327

Type: Neutral
Formula: C₂₄H₁₇N₇

SMILES:

n1n(c(-n2cccc2)c(C#N)c1/C(=C/C=N/Nc1ccccc1)/C#N)-c1ccccc1

InChI:

InChI=1/C24H17N7/c25-17-19(13-14-27-28-20-9-3-1-4-10-20)23-22(18-26)24(30-15-7-8-16-30)31(29-23)21-11-5-2-6-12-21/h1-16,28H/b19-13+,27-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.64 kcal/mol

Physical Properties
Molecular Weight: 403.449 g/mol	logS: -5.0298	SlogP: 4.53957	Reactive groups: 0

Topological Properties
Globularity: 0.011654	Sterimol/B1: 2.77296	Sterimol/B2: 3.16717	Sterimol/B3: 4.80169
Sterimol/B4: 7.86648	Sterimol/L: 20.2595

Surface and Volume Properties
Accessible surface: 705.255	Positive charged surface: 362.387	Negative charged surface: 342.867	Volume: 396
Hydrophobic surface: 519.796	Hydrophilic surface: 185.459

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.