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MMsINC code: MMs00485307

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(N)C(CC)C

InChI:

InChI=1/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-4-6-10(7-5-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8508 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -3.31453	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0997491	Sterimol/B1: 2.6991	Sterimol/B2: 2.70468	Sterimol/B3: 4.69691
Sterimol/B4: 5.13971	Sterimol/L: 15.8459

Surface and Volume Properties
Accessible surface: 472.575	Positive charged surface: 262.394	Negative charged surface: 210.181	Volume: 237.5
Hydrophobic surface: 271.469	Hydrophilic surface: 201.106

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

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

MMs00485308
BACHEM-ZINC04899770