MMsINC Database Search


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MMsINC code: MMs00812554

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

OCCN1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H19N3O3/c17-9-8-14-4-6-15(7-5-14)11-12-2-1-3-13(10-12)16(18)19/h1-3,10,17H,4-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1293 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -1.89075	SlogP: 0.9711	Reactive groups: 0

Topological Properties
Globularity: 0.0987481	Sterimol/B1: 2.24832	Sterimol/B2: 3.61815	Sterimol/B3: 4.77881
Sterimol/B4: 5.75952	Sterimol/L: 13.7059

Surface and Volume Properties
Accessible surface: 498.081	Positive charged surface: 339.635	Negative charged surface: 158.446	Volume: 253.75
Hydrophobic surface: 356.179	Hydrophilic surface: 141.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00812555
CHEMBRIDGE-ZINC04947927