MMsINC Database Search


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MMsINC code: MMs01582039

Type: Tautomer
Formula: C₂₄H₁₆N₆

SMILES:

[nH]1c2c(nc1/C(=C/c1cn(nc1-c1cccnc1)-c1ccccc1)/C#N)cccc2

InChI:

InChI=1/C24H16N6/c25-14-18(24-27-21-10-4-5-11-22(21)28-24)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-26-15-17/h1-13,15-16H,(H,27,28)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.535 kcal/mol

Physical Properties
Molecular Weight: 388.434 g/mol	logS: -5.56159	SlogP: 4.87478	Reactive groups: 0

Topological Properties
Globularity: 0.0130144	Sterimol/B1: 2.50672	Sterimol/B2: 3.11266	Sterimol/B3: 3.19954
Sterimol/B4: 10.8246	Sterimol/L: 18.6304

Surface and Volume Properties
Accessible surface: 669.358	Positive charged surface: 363.784	Negative charged surface: 305.573	Volume: 376.125
Hydrophobic surface: 541.209	Hydrophilic surface: 128.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01582038
ENAMINE-ZINC05068479