MMsINC Database Search


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MMsINC code: MMs00172362

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC)-c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C21H17N3O5/c1-22-21(26)18(23-20(25)15-5-3-2-4-6-15)13-17-11-12-19(29-17)14-7-9-16(10-8-14)24(27)28/h2-13H,1H3,(H,22,26)(H,23,25)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.264 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.97983	SlogP: 3.3717	Reactive groups: 0

Topological Properties
Globularity: 0.0601734	Sterimol/B1: 2.20101	Sterimol/B2: 4.5679	Sterimol/B3: 6.26958
Sterimol/B4: 6.5216	Sterimol/L: 17.3083

Surface and Volume Properties
Accessible surface: 620.061	Positive charged surface: 318.871	Negative charged surface: 301.19	Volume: 354.5
Hydrophobic surface: 462.404	Hydrophilic surface: 157.657

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.