MMsINC Database Search


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MMsINC code: MMs00758381

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H19N3O3/c17-9-6-14-12-10-11(4-5-13(12)16(18)19)15-7-2-1-3-8-15/h4-5,10,14,17H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.26 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -2.45059	SlogP: 1.9893	Reactive groups: 0

Topological Properties
Globularity: 0.048189	Sterimol/B1: 3.09843	Sterimol/B2: 3.14501	Sterimol/B3: 3.5226
Sterimol/B4: 6.48838	Sterimol/L: 13.9892

Surface and Volume Properties
Accessible surface: 490.821	Positive charged surface: 336.101	Negative charged surface: 154.72	Volume: 250.625
Hydrophobic surface: 343.708	Hydrophilic surface: 147.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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.