MMsINC Database Search


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MMsINC code: MMs02609843

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(c(c1)-c1ncncc1)-c1cccnc1

InChI:

InChI=1/C12H9N5/c1-2-9(6-13-4-1)12-10(7-16-17-12)11-3-5-14-8-15-11/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5218 kcal/mol

Physical Properties
Molecular Weight: 223.239 g/mol	logS: -2.256	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0482557	Sterimol/B1: 2.1631	Sterimol/B2: 3.54313	Sterimol/B3: 4.7213
Sterimol/B4: 5.65622	Sterimol/L: 12.0265

Surface and Volume Properties
Accessible surface: 410.202	Positive charged surface: 279.141	Negative charged surface: 131.061	Volume: 207
Hydrophobic surface: 259.914	Hydrophilic surface: 150.288

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: 1

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Ions/Tautomers related molecules: no related molecules available.