MMsINC Database Search


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MMsINC code: MMs00465592

Type: Neutral
Formula: C₇H₁₂N₃O+

SMILES:

OCc1c[n+](C)c(nc1N)C

InChI:

InChI=1/C7H11N3O/c1-5-9-7(8)6(4-11)3-10(5)2/h3,8,11H,4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6133 kcal/mol

Physical Properties
Molecular Weight: 154.193 g/mol	logS: 0.04719	SlogP: -0.08538	Reactive groups: 0

Topological Properties
Globularity: 0.03727	Sterimol/B1: 2.37824	Sterimol/B2: 2.50776	Sterimol/B3: 3.3938
Sterimol/B4: 5.11494	Sterimol/L: 9.81191

Surface and Volume Properties
Accessible surface: 350.375	Positive charged surface: 286.805	Negative charged surface: 63.5695	Volume: 153.875
Hydrophobic surface: 168.702	Hydrophilic surface: 181.673

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