MMsINC Database Search


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MMsINC code: MMs00686228

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H17N3O5/c1-29-19-12-7-15(13-18(19)24(27)28)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/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)=139.63 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.16547	SlogP: 4.108	Reactive groups: 0

Topological Properties
Globularity: 0.0165169	Sterimol/B1: 2.59322	Sterimol/B2: 3.08925	Sterimol/B3: 3.68745
Sterimol/B4: 6.41634	Sterimol/L: 22.5499

Surface and Volume Properties
Accessible surface: 661.832	Positive charged surface: 355.587	Negative charged surface: 306.245	Volume: 352
Hydrophobic surface: 505.858	Hydrophilic surface: 155.974

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.