MMsINC Database Search


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MMsINC code: MMs01736211

Type: Neutral
Formula: C₁₃H₉N₅

SMILES:

[nH]1nc(N)c2c3nc4c(cc3cnc12)cccc4

InChI:

InChI=1/C13H9N5/c14-12-10-11-8(6-15-13(10)18-17-12)5-7-3-1-2-4-9(7)16-11/h1-6H,(H3,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1002 kcal/mol

Physical Properties
Molecular Weight: 235.25 g/mol	logS: -4.11388	SlogP: 2.2415	Reactive groups: 0

Topological Properties
Globularity: 1.7038e-07	Sterimol/B1: 2.09775	Sterimol/B2: 2.09783	Sterimol/B3: 4.6263
Sterimol/B4: 5.09364	Sterimol/L: 13.1915

Surface and Volume Properties
Accessible surface: 421.021	Positive charged surface: 258.779	Negative charged surface: 144.786	Volume: 213.125
Hydrophobic surface: 259.001	Hydrophilic surface: 162.02

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: 1

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Ions/Tautomers related molecules: no related molecules available.