MMsINC Database Search


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MMsINC code: MMs03794406

Type: Neutral
Formula: C₈H₁₀N₃+

SMILES:

[n+]12cc(n(N)c1cccc2)C

InChI:

InChI=1/C8H10N3/c1-7-6-10-5-3-2-4-8(10)11(7)9/h2-6H,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5045 kcal/mol

Physical Properties
Molecular Weight: 148.189 g/mol	logS: -1.87622	SlogP: 0.24902	Reactive groups: 0

Topological Properties
Globularity: 0.0242086	Sterimol/B1: 2.08652	Sterimol/B2: 2.50927	Sterimol/B3: 3.4548
Sterimol/B4: 4.60668	Sterimol/L: 10.4067

Surface and Volume Properties
Accessible surface: 341.305	Positive charged surface: 251.853	Negative charged surface: 89.4518	Volume: 150.125
Hydrophobic surface: 238.448	Hydrophilic surface: 102.857

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