MMsINC Database Search


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MMsINC code: MMs00097463

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1C(CNC1c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N2O3/c18-17(19)13-8-6-11(7-9-13)14-10-16-15(20-14)12-4-2-1-3-5-12/h1-9,14-16H,10H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5781 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.85572	SlogP: 3.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0732157	Sterimol/B1: 2.097	Sterimol/B2: 3.784	Sterimol/B3: 3.88918
Sterimol/B4: 4.96986	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 492.917	Positive charged surface: 246.984	Negative charged surface: 245.933	Volume: 252.75
Hydrophobic surface: 377.463	Hydrophilic surface: 115.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.