MMsINC Database Search


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MMsINC code: MMs02996637

Type: Neutral
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O(C(=O)C[n+]1c2c(n(CC)c1N)cccc2)CC

InChI:

InChI=1/C13H17N3O2/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2/h5-8,14H,3-4,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.2865 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.95342	SlogP: 1.6268	Reactive groups: 1

Topological Properties
Globularity: 0.0644459	Sterimol/B1: 2.56597	Sterimol/B2: 3.01423	Sterimol/B3: 3.39072
Sterimol/B4: 7.78057	Sterimol/L: 14.4843

Surface and Volume Properties
Accessible surface: 492.83	Positive charged surface: 347.409	Negative charged surface: 145.42	Volume: 250.625
Hydrophobic surface: 341.49	Hydrophilic surface: 151.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.