MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00824815

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1)C

InChI:

InChI=1/C14H19N3O3/c1-10-4-3-7-16(9-10)13-6-5-12(15-11(2)18)8-14(13)17(19)20/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.572 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.26789	SlogP: 2.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0981907	Sterimol/B1: 2.40402	Sterimol/B2: 2.49155	Sterimol/B3: 5.41188
Sterimol/B4: 6.99979	Sterimol/L: 14.937

Surface and Volume Properties
Accessible surface: 502.712	Positive charged surface: 319.172	Negative charged surface: 183.541	Volume: 263.375
Hydrophobic surface: 357.585	Hydrophilic surface: 145.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.