MMsINC Database Search


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MMsINC code: MMs02083253

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

O(CCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C12H15N3O5/c1-20-7-3-6-13-11(16)12(17)14-9-4-2-5-10(8-9)15(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1551 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -2.89418	SlogP: 0.686	Reactive groups: 0

Topological Properties
Globularity: 0.0151398	Sterimol/B1: 2.41666	Sterimol/B2: 3.13931	Sterimol/B3: 4.20131
Sterimol/B4: 4.43959	Sterimol/L: 19.4885

Surface and Volume Properties
Accessible surface: 529.35	Positive charged surface: 330.439	Negative charged surface: 198.911	Volume: 249.875
Hydrophobic surface: 340.624	Hydrophilic surface: 188.726

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