MMsINC Database Search


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MMsINC code: MMs02609839

Type: Neutral
Formula: C₁₂H₉N₅

SMILES:

[nH]1nc(c(c1)-c1ncncc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4812 kcal/mol

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

Topological Properties
Globularity: 0.0649568	Sterimol/B1: 2.097	Sterimol/B2: 3.57458	Sterimol/B3: 4.06715
Sterimol/B4: 6.30095	Sterimol/L: 12.0879

Surface and Volume Properties
Accessible surface: 409.3	Positive charged surface: 287.329	Negative charged surface: 121.971	Volume: 207.875
Hydrophobic surface: 257.249	Hydrophilic surface: 152.051

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.