MMsINC Database Search


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MMsINC code: MMs02400384

Type: Neutral
Formula: C₈H₉N₃

SMILES:

[N+](=NCCc1ccccc1)=[N-]

InChI:

InChI=1/C8H9N3/c9-11-10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.481 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.58603	SlogP: 2.53937	Reactive groups: 1

Topological Properties
Globularity: 0.070971	Sterimol/B1: 2.28723	Sterimol/B2: 3.24435	Sterimol/B3: 3.57548
Sterimol/B4: 3.95321	Sterimol/L: 12.3586

Surface and Volume Properties
Accessible surface: 352.725	Positive charged surface: 175.396	Negative charged surface: 177.329	Volume: 148.625
Hydrophobic surface: 258.553	Hydrophilic surface: 94.172

Pharmacophoric Properties
Hydrogen bond donors: 0	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.