MMsINC Database Search


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MMsINC code: MMs01611176

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(N1CCC1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C15H19N3O3/c19-15(17-9-4-10-17)12-5-6-13(14(11-12)18(20)21)16-7-2-1-3-8-16/h5-6,11H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.369 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.24742	SlogP: 2.431	Reactive groups: 0

Topological Properties
Globularity: 0.0643208	Sterimol/B1: 2.53413	Sterimol/B2: 3.59329	Sterimol/B3: 3.69547
Sterimol/B4: 6.78111	Sterimol/L: 15.4248

Surface and Volume Properties
Accessible surface: 507.457	Positive charged surface: 239.306	Negative charged surface: 144.148	Volume: 273.125
Hydrophobic surface: 375.65	Hydrophilic surface: 131.807

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