MMsINC Database Search


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MMsINC code: MMs00383577

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C[NH+]1CCC(CC1)C

InChI:

InChI=1/C14H19N3O3/c1-11-6-8-16(9-7-11)10-14(18)15-12-4-2-3-5-13(12)17(19)20/h2-5,11H,6-10H2,1H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1039 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.52007	SlogP: 0.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0493729	Sterimol/B1: 3.21484	Sterimol/B2: 3.64184	Sterimol/B3: 3.69981
Sterimol/B4: 5.34394	Sterimol/L: 16.3157

Surface and Volume Properties
Accessible surface: 516.172	Positive charged surface: 333.319	Negative charged surface: 182.854	Volume: 268.625
Hydrophobic surface: 376.851	Hydrophilic surface: 139.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00383576
ASINEX-ZINC04854682