MMsINC Database Search


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MMsINC code: MMs00622983

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O=C(N(CC=C)CC=C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N2O3/c1-3-11-16(12-4-2)15(18)10-7-13-5-8-14(9-6-13)17(19)20/h3-10H,1-2,11-12H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2119 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.71353	SlogP: 2.8086	Reactive groups: 0

Topological Properties
Globularity: 0.0483697	Sterimol/B1: 2.21298	Sterimol/B2: 2.26893	Sterimol/B3: 3.96513
Sterimol/B4: 7.36	Sterimol/L: 16.1398

Surface and Volume Properties
Accessible surface: 514.635	Positive charged surface: 249.286	Negative charged surface: 265.349	Volume: 269.875
Hydrophobic surface: 302.72	Hydrophilic surface: 211.915

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.