MMsINC Database Search


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MMsINC code: MMs02333078

Type: Neutral
Formula: C₇H₉N₃

SMILES:

N(/N)=C(\N)/c1ccccc1

InChI:

InChI=1/C7H9N3/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,9H2,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1083 kcal/mol

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -1.81769	SlogP: 0.2656	Reactive groups: 0

Topological Properties
Globularity: 1.33515e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 3.60185
Sterimol/B4: 3.81216	Sterimol/L: 10.9409

Surface and Volume Properties
Accessible surface: 320.663	Positive charged surface: 189.067	Negative charged surface: 131.596	Volume: 137.625
Hydrophobic surface: 186.924	Hydrophilic surface: 133.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.