MMsINC Database Search


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MMsINC code: MMs03468480

Type: Neutral
Formula: C₁₃H₂₀N₃O+

SMILES:

O=C(N\N=C\CCCCC)c1ccc[n+](c1)C

InChI:

InChI=1/C13H19N3O/c1-3-4-5-6-9-14-15-13(17)12-8-7-10-16(2)11-12/h7-11H,3-6H2,1-2H3/p+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0831 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -2.13652	SlogP: 2.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0231903	Sterimol/B1: 2.71185	Sterimol/B2: 3.26229	Sterimol/B3: 4.12413
Sterimol/B4: 4.76421	Sterimol/L: 18.7944

Surface and Volume Properties
Accessible surface: 531.683	Positive charged surface: 410.865	Negative charged surface: 120.817	Volume: 251.75
Hydrophobic surface: 373.108	Hydrophilic surface: 158.575

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