MMsINC Database Search


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MMsINC code: MMs00485803

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O1C(C)(C)C(O)(N(CCc2c3cc([N+](=O)[O-])ccc3[nH]c2C)C1=O)C

InChI:

InChI=1/C17H21N3O5/c1-10-12(13-9-11(20(23)24)5-6-14(13)18-10)7-8-19-15(21)25-16(2,3)17(19,4)22/h5-6,9,18,22H,7-8H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6284 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.94072	SlogP: 2.86629	Reactive groups: 0

Topological Properties
Globularity: 0.075918	Sterimol/B1: 2.11641	Sterimol/B2: 3.71203	Sterimol/B3: 3.76025
Sterimol/B4: 9.80323	Sterimol/L: 15.0647

Surface and Volume Properties
Accessible surface: 561.765	Positive charged surface: 297.425	Negative charged surface: 259.345	Volume: 316
Hydrophobic surface: 334.745	Hydrophilic surface: 227.02

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: no related molecules available.