MMsINC Database Search


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MMsINC code: MMs00265817

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

OCCNC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H15N3O5/c16-7-6-13-11(17)4-5-12(18)14-9-2-1-3-10(8-9)15(19)20/h1-3,8,16H,4-7H2,(H,13,17)(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7234 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -2.11107	SlogP: 0.422	Reactive groups: 0

Topological Properties
Globularity: 0.022779	Sterimol/B1: 2.54269	Sterimol/B2: 2.54395	Sterimol/B3: 3.70204
Sterimol/B4: 5.80211	Sterimol/L: 18.5849

Surface and Volume Properties
Accessible surface: 528.523	Positive charged surface: 323.802	Negative charged surface: 204.721	Volume: 248.125
Hydrophobic surface: 306.127	Hydrophilic surface: 222.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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.