MMsINC Database Search


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MMsINC code: MMs02644603

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)CC

InChI:

InChI=1/C13H19N3O2/c1-2-14-6-8-15(9-7-14)11-12-4-3-5-13(10-12)16(17)18/h3-5,10H,2,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7294 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.4205	SlogP: 1.9987	Reactive groups: 0

Topological Properties
Globularity: 0.120333	Sterimol/B1: 2.85748	Sterimol/B2: 3.48271	Sterimol/B3: 4.26698
Sterimol/B4: 5.70954	Sterimol/L: 14.7771

Surface and Volume Properties
Accessible surface: 475.044	Positive charged surface: 315.938	Negative charged surface: 159.106	Volume: 245.5
Hydrophobic surface: 362.737	Hydrophilic surface: 112.307

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

MMs02644604
PUBCHEM-ZINC00240514