MMsINC Database Search


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MMsINC code: MMs02139822

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1nccc1-c1ccc(nc1)C

InChI:

InChI=1/C9H9N3/c1-7-2-3-8(6-10-7)9-4-5-11-12-9/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6971 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.27135	SlogP: 1.78012	Reactive groups: 0

Topological Properties
Globularity: 0.00933036	Sterimol/B1: 2.1007	Sterimol/B2: 2.51228	Sterimol/B3: 3.2189
Sterimol/B4: 4.03327	Sterimol/L: 12.2261

Surface and Volume Properties
Accessible surface: 357.366	Positive charged surface: 231.973	Negative charged surface: 125.393	Volume: 160.625
Hydrophobic surface: 281.417	Hydrophilic surface: 75.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.