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MMsINC code: MMs00484726

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3692 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -3.62798	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0763742	Sterimol/B1: 2.56198	Sterimol/B2: 3.66161	Sterimol/B3: 4.32178
Sterimol/B4: 5.02707	Sterimol/L: 15.787

Surface and Volume Properties
Accessible surface: 485.536	Positive charged surface: 269.715	Negative charged surface: 215.821	Volume: 237.875
Hydrophobic surface: 277.934	Hydrophilic surface: 207.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484727
BACHEM-ZINC04521637