MMsINC Database Search


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MMsINC code: MMs02631806

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(\N=C(/N1CCCCC1)\c1cc([N+](=O)[O-])ccc1)C(=O)C

InChI:

InChI=1/C14H17N3O4/c1-11(18)21-15-14(16-8-3-2-4-9-16)12-6-5-7-13(10-12)17(19)20/h5-7,10H,2-4,8-9H2,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.896 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -3.50009	SlogP: 2.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0748937	Sterimol/B1: 2.54544	Sterimol/B2: 3.32785	Sterimol/B3: 3.55077
Sterimol/B4: 9.10308	Sterimol/L: 13.275

Surface and Volume Properties
Accessible surface: 512.026	Positive charged surface: 295.09	Negative charged surface: 216.937	Volume: 266.75
Hydrophobic surface: 364.928	Hydrophilic surface: 147.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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.