MMsINC Database Search


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MMsINC code: MMs02334625

Type: Neutral
Formula: C₈H₁₀N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.9466 kcal/mol

Physical Properties
Molecular Weight: 148.189 g/mol	logS: -2.57673	SlogP: 0.87262	Reactive groups: 0

Topological Properties
Globularity: 0.0109455	Sterimol/B1: 2.12685	Sterimol/B2: 2.5188	Sterimol/B3: 2.99423
Sterimol/B4: 4.96396	Sterimol/L: 11.3853

Surface and Volume Properties
Accessible surface: 340.645	Positive charged surface: 247.393	Negative charged surface: 93.2517	Volume: 149.25
Hydrophobic surface: 190.108	Hydrophilic surface: 150.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02334626
NCID-ZINC01706263