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MMsINC code: MMs01689814

Type: Tautomer
Formula: C₂₃H₁₉N₇

SMILES:

[nH]1c2c(nc1N\N=C\c1cn(nc1-c1cccnc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H19N7/c1-2-7-17(8-3-1)15-30-16-19(22(29-30)18-9-6-12-24-13-18)14-25-28-23-26-20-10-4-5-11-21(20)27-23/h1-14,16H,15H2,(H2,26,27,28)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.997 kcal/mol

Physical Properties
Molecular Weight: 393.454 g/mol	logS: -5.26334	SlogP: 4.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0498637	Sterimol/B1: 2.8937	Sterimol/B2: 4.2177	Sterimol/B3: 5.32393
Sterimol/B4: 6.0649	Sterimol/L: 19.1425

Surface and Volume Properties
Accessible surface: 661.699	Positive charged surface: 422.83	Negative charged surface: 238.869	Volume: 382.25
Hydrophobic surface: 530.096	Hydrophilic surface: 131.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01689813
ENAMINE-ZINC06648095