MMsINC Database Search


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MMsINC code: MMs00539496

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

O=C1N(OCOC)C(N(C1)C(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H17N3O6/c1-26-12-27-20-16(22)11-19(18(23)13-6-3-2-4-7-13)17(20)14-8-5-9-15(10-14)21(24)25/h2-10,17H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.568 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -4.182	SlogP: 2.209	Reactive groups: 1

Topological Properties
Globularity: 0.158587	Sterimol/B1: 3.20274	Sterimol/B2: 3.33739	Sterimol/B3: 5.38572
Sterimol/B4: 8.56072	Sterimol/L: 16.2716

Surface and Volume Properties
Accessible surface: 598.623	Positive charged surface: 327.532	Negative charged surface: 271.09	Volume: 325.625
Hydrophobic surface: 411.847	Hydrophilic surface: 186.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.