MMsINC Database Search


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MMsINC code: MMs00532938

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2c(cccc2)c(NN)cc1

InChI:

InChI=1/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3249 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.67423	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.00445807	Sterimol/B1: 2.12129	Sterimol/B2: 2.1785	Sterimol/B3: 2.45677
Sterimol/B4: 6.34405	Sterimol/L: 10.9257

Surface and Volume Properties
Accessible surface: 342.86	Positive charged surface: 216.448	Negative charged surface: 120.876	Volume: 157.75
Hydrophobic surface: 239.143	Hydrophilic surface: 103.717

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