MMsINC Database Search


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MMsINC code: MMs00486250

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(N([N+](=O)[O-])CCc2ccncc2)cc1

InChI:

InChI=1/C20H19N3O3/c24-23(25)22(15-12-17-10-13-21-14-11-17)19-6-8-20(9-7-19)26-16-18-4-2-1-3-5-18/h1-11,13-14H,12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0831 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.33749	SlogP: 4.16777	Reactive groups: 1

Topological Properties
Globularity: 0.0360713	Sterimol/B1: 3.15309	Sterimol/B2: 3.75403	Sterimol/B3: 4.23869
Sterimol/B4: 6.93849	Sterimol/L: 19.9751

Surface and Volume Properties
Accessible surface: 635.036	Positive charged surface: 369.01	Negative charged surface: 266.026	Volume: 335.625
Hydrophobic surface: 535.99	Hydrophilic surface: 99.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.