MMsINC Database Search


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MMsINC code: MMs02129523

Type: Tautomer
Formula: C₂₀H₁₄N₄

SMILES:

[nH]1c2c(nc1-c1ccccc1)cc1nc([nH]c1c2)-c1ccccc1

InChI:

InChI=1/C20H14N4/c1-3-7-13(8-4-1)19-21-15-11-17-18(12-16(15)22-19)24-20(23-17)14-9-5-2-6-10-14/h1-12H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0268 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -7.5956	SlogP: 4.7732	Reactive groups: 0

Topological Properties
Globularity: 1.57684e-07	Sterimol/B1: 2.09861	Sterimol/B2: 2.10135	Sterimol/B3: 3.81437
Sterimol/B4: 4.11962	Sterimol/L: 20.1892

Surface and Volume Properties
Accessible surface: 571.75	Positive charged surface: 308.945	Negative charged surface: 262.806	Volume: 304.5
Hydrophobic surface: 502.404	Hydrophilic surface: 69.346

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs02129522
MAYBRIDGE-ZINC00085270