MMsINC Database Search


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MMsINC code: MMs00155911

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O(c1cc(NC(=O)c2ccccc2)cc([N+](=O)[O-])c1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H17N3O5/c1-14(25)22-16-7-9-19(10-8-16)29-20-12-17(11-18(13-20)24(27)28)23-21(26)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.391 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.13726	SlogP: 4.5978	Reactive groups: 0

Topological Properties
Globularity: 0.0852859	Sterimol/B1: 2.78356	Sterimol/B2: 3.16098	Sterimol/B3: 4.92654
Sterimol/B4: 10.9492	Sterimol/L: 16.5251

Surface and Volume Properties
Accessible surface: 663.607	Positive charged surface: 333.074	Negative charged surface: 330.533	Volume: 352.125
Hydrophobic surface: 492.868	Hydrophilic surface: 170.739

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

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.