MMsINC Database Search


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MMsINC code: MMs01481229

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

O(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O6/c1-12(17(23)20-14-8-5-9-15(10-14)21(25)26)27-16(22)11-19-18(24)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,24)(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.98 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -5.05305	SlogP: 1.895	Reactive groups: 1

Topological Properties
Globularity: 0.0242627	Sterimol/B1: 2.16784	Sterimol/B2: 2.44802	Sterimol/B3: 4.66064
Sterimol/B4: 6.49772	Sterimol/L: 22.0744

Surface and Volume Properties
Accessible surface: 644.479	Positive charged surface: 325.112	Negative charged surface: 319.367	Volume: 330.125
Hydrophobic surface: 420.888	Hydrophilic surface: 223.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.