MMsINC Database Search


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MMsINC code: MMs00420917

Type: Neutral
Formula: C₁₃H₁₉N₃O₄

SMILES:

O1CCN(CC1)c1cc(NCCCO)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H19N3O4/c17-7-1-4-14-12-10-11(2-3-13(12)16(18)19)15-5-8-20-9-6-15/h2-3,10,14,17H,1,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.712 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -2.18969	SlogP: 1.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0405367	Sterimol/B1: 2.91758	Sterimol/B2: 3.31777	Sterimol/B3: 4.5654
Sterimol/B4: 6.64584	Sterimol/L: 15.0998

Surface and Volume Properties
Accessible surface: 511.351	Positive charged surface: 360.374	Negative charged surface: 150.977	Volume: 259.375
Hydrophobic surface: 347.029	Hydrophilic surface: 164.322

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.