MMsINC Database Search


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MMsINC code: MMs00065864

Type: Neutral
Formula: C₉H₁₂N₃+

SMILES:

[nH+]1c2c(n(CC)c1N)cccc2

InChI:

InChI=1/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.1732 kcal/mol

Physical Properties
Molecular Weight: 162.216 g/mol	logS: -2.32403	SlogP: 1.3239	Reactive groups: 0

Topological Properties
Globularity: 0.0643947	Sterimol/B1: 2.10662	Sterimol/B2: 2.45882	Sterimol/B3: 3.40173
Sterimol/B4: 5.77974	Sterimol/L: 10.6242

Surface and Volume Properties
Accessible surface: 362.39	Positive charged surface: 257.486	Negative charged surface: 104.904	Volume: 166.375
Hydrophobic surface: 226.665	Hydrophilic surface: 135.725

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

MMs00065865
ASINEX-ZINC00053442