MMsINC Database Search


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MMsINC code: MMs02657561

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C(N1CCc2c1cccc2)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14N2O3/c19-16(11-12-5-7-14(8-6-12)18(20)21)17-10-9-13-3-1-2-4-15(13)17/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2992 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.28445	SlogP: 2.72654	Reactive groups: 0

Topological Properties
Globularity: 0.0659401	Sterimol/B1: 2.99245	Sterimol/B2: 3.61486	Sterimol/B3: 3.62042
Sterimol/B4: 6.22848	Sterimol/L: 15.8811

Surface and Volume Properties
Accessible surface: 501.701	Positive charged surface: 264.264	Negative charged surface: 237.436	Volume: 260.875
Hydrophobic surface: 390.543	Hydrophilic surface: 111.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.