MMsINC Database Search


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MMsINC code: MMs02302743

Type: Neutral
Formula: C₂₀H₁₉N₃O₆

SMILES:

O(C(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)
C#N)C

InChI:

InChI=1/C20H19N3O6/c1-29-19(24)20(14-21,12-10-15-2-6-17(7-3-15)22(25)26)13-11-16-4-8-18(9-5-16)23(27)28/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.819 kcal/mol

Physical Properties
Molecular Weight: 397.387 g/mol	logS: -6.27676	SlogP: 3.75132	Reactive groups: 0

Topological Properties
Globularity: 0.0971562	Sterimol/B1: 1.969	Sterimol/B2: 3.72572	Sterimol/B3: 6.00591
Sterimol/B4: 8.52991	Sterimol/L: 19.0035

Surface and Volume Properties
Accessible surface: 658.211	Positive charged surface: 296.525	Negative charged surface: 361.687	Volume: 357.25
Hydrophobic surface: 423.026	Hydrophilic surface: 235.185

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.