MMsINC Database Search


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MMsINC code: MMs00326160

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccccc1)cccc2

InChI:

InChI=1/C16H12N6/c1-2-6-11(7-3-1)10-17-21-16-19-15-14(20-22-16)12-8-4-5-9-13(12)18-15/h1-10H,(H2,18,19,21,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4391 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -5.37421	SlogP: 2.9521	Reactive groups: 0

Topological Properties
Globularity: 8.97626e-08	Sterimol/B1: 2.09781	Sterimol/B2: 2.09976	Sterimol/B3: 3.12829
Sterimol/B4: 5.23973	Sterimol/L: 18.7919

Surface and Volume Properties
Accessible surface: 539.463	Positive charged surface: 302.343	Negative charged surface: 231.287	Volume: 270.75
Hydrophobic surface: 396.069	Hydrophilic surface: 143.394

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: 1

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Ions/Tautomers related molecules: no related molecules available.