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MMsINC code: MMs01827153

Type: Tautomer
Formula: C₂₇H₁₉N₅

SMILES:

n1nc(Nc2cc3ncn(c3cc2)-c2ccccc2)c2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C27H19N5/c1-3-9-19(10-4-1)26-22-13-7-8-14-23(22)27(31-30-26)29-20-15-16-25-24(17-20)28-18-32(25)21-11-5-2-6-12-21/h1-18H,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.364 kcal/mol

Physical Properties
Molecular Weight: 413.484 g/mol	logS: -8.46177	SlogP: 6.3793	Reactive groups: 0

Topological Properties
Globularity: 0.03307	Sterimol/B1: 2.82947	Sterimol/B2: 3.62122	Sterimol/B3: 3.9435
Sterimol/B4: 9.24084	Sterimol/L: 20.2759

Surface and Volume Properties
Accessible surface: 699.067	Positive charged surface: 370.322	Negative charged surface: 314.854	Volume: 402.75
Hydrophobic surface: 625.6	Hydrophilic surface: 73.467

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01827152
IBS-ZINC02299516