MMsINC Database Search


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MMsINC code: MMs02296803

Type: Neutral
Formula: C₂₃H₁₇N₅

SMILES:

n1c2c(nc(-n3nc(cc3N)-c3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H17N5/c24-21-15-20(16-9-3-1-4-10-16)27-28(21)23-22(17-11-5-2-6-12-17)25-18-13-7-8-14-19(18)26-23/h1-15H,24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.191 kcal/mol

Physical Properties
Molecular Weight: 363.424 g/mol	logS: -5.97175	SlogP: 4.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0917866	Sterimol/B1: 2.80784	Sterimol/B2: 4.56097	Sterimol/B3: 5.29991
Sterimol/B4: 6.7692	Sterimol/L: 17.3383

Surface and Volume Properties
Accessible surface: 609.578	Positive charged surface: 349.097	Negative charged surface: 258.046	Volume: 353.625
Hydrophobic surface: 511.783	Hydrophilic surface: 97.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.