MMsINC Database Search


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MMsINC code: MMs03708972

Type: Neutral
Formula: C₁₄H₁₈N₃O₃+

SMILES:

O(CCCC[n+]1cc[nH]c1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H17N3O3/c1-12-4-5-14(13(10-12)17(18)19)20-9-3-2-7-16-8-6-15-11-16/h4-6,8,10-11H,2-3,7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9242 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.37113	SlogP: 2.64442	Reactive groups: 0

Topological Properties
Globularity: 0.0317447	Sterimol/B1: 2.63536	Sterimol/B2: 3.57792	Sterimol/B3: 3.5938
Sterimol/B4: 6.64302	Sterimol/L: 17.1923

Surface and Volume Properties
Accessible surface: 539.575	Positive charged surface: 385.526	Negative charged surface: 154.049	Volume: 265.125
Hydrophobic surface: 358.033	Hydrophilic surface: 181.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.