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MMsINC code: MMs03300570

Type: Neutral
Formula: C₁₂H₁₃N₃O₄

SMILES:

O=C1Nc2c(N(C(=O)C)C(C1)C)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C12H13N3O4/c1-7-5-12(17)13-10-4-3-9(15(18)19)6-11(10)14(7)8(2)16/h3-4,6-7H,5H2,1-2H3,(H,13,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8527 kcal/mol

Physical Properties
Molecular Weight: 263.253 g/mol	logS: -2.83863	SlogP: 1.6784	Reactive groups: 0

Topological Properties
Globularity: 0.43125	Sterimol/B1: 2.1709	Sterimol/B2: 3.79747	Sterimol/B3: 5.31088
Sterimol/B4: 6.64498	Sterimol/L: 11.312

Surface and Volume Properties
Accessible surface: 436.688	Positive charged surface: 219.588	Negative charged surface: 217.099	Volume: 229.375
Hydrophobic surface: 237.246	Hydrophilic surface: 199.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.