MMsINC Database Search


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MMsINC code: MMs03851597

Type: Neutral
Formula: C₆H₉N₃

SMILES:

n1cc(ccc1NN)C

InChI:

InChI=1/C6H9N3/c1-5-2-3-6(9-7)8-4-5/h2-4H,7H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5776 kcal/mol

Physical Properties
Molecular Weight: 123.159 g/mol	logS: -0.29928	SlogP: 0.67562	Reactive groups: 0

Topological Properties
Globularity: 0.0188979	Sterimol/B1: 2.1948	Sterimol/B2: 2.51688	Sterimol/B3: 3.36113
Sterimol/B4: 4.09994	Sterimol/L: 10.6337

Surface and Volume Properties
Accessible surface: 312.841	Positive charged surface: 221.718	Negative charged surface: 91.1225	Volume: 126.25
Hydrophobic surface: 197.017	Hydrophilic surface: 115.824

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.