MMsINC Database Search


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MMsINC code: MMs02400395

Type: Neutral
Formula: C₈H₉N₃

SMILES:

[N+](=NC(C)c1ccccc1)=[N-]

InChI:

InChI=1/C8H9N3/c1-7(10-11-9)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1277 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.85177	SlogP: 3.1534	Reactive groups: 1

Topological Properties
Globularity: 0.138725	Sterimol/B1: 2.01572	Sterimol/B2: 3.24643	Sterimol/B3: 4.23011
Sterimol/B4: 4.52773	Sterimol/L: 11.547

Surface and Volume Properties
Accessible surface: 347.091	Positive charged surface: 167.945	Negative charged surface: 179.146	Volume: 149.375
Hydrophobic surface: 245.897	Hydrophilic surface: 101.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.