MMsINC Database Search


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MMsINC code: MMs00084653

Type: Tautomer
Formula: C₁₆H₁₄N₄

SMILES:

[nH]1c2c(nc1C1NN=C(C1)c1ccccc1)cccc2

InChI:

InChI=1/C16H14N4/c1-2-6-11(7-3-1)14-10-15(20-19-14)16-17-12-8-4-5-9-13(12)18-16/h1-9,15,20H,10H2,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7446 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.53203	SlogP: 3.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0752386	Sterimol/B1: 3.17704	Sterimol/B2: 3.47405	Sterimol/B3: 3.78129
Sterimol/B4: 5.38604	Sterimol/L: 16.2468

Surface and Volume Properties
Accessible surface: 511.87	Positive charged surface: 302.62	Negative charged surface: 209.249	Volume: 257
Hydrophobic surface: 411.473	Hydrophilic surface: 100.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00084652
ASINEX-ZINC00175512