MMsINC Database Search


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MMsINC code: MMs00585415

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C(Nc1cc(ccc1)C)\C=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H14N2O3/c1-12-4-2-6-14(10-12)17-16(19)9-8-13-5-3-7-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5878 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -5.12484	SlogP: 3.55512	Reactive groups: 0

Topological Properties
Globularity: 0.107232	Sterimol/B1: 3.24118	Sterimol/B2: 4.81849	Sterimol/B3: 5.15211
Sterimol/B4: 5.37624	Sterimol/L: 14.4512

Surface and Volume Properties
Accessible surface: 509.064	Positive charged surface: 261.427	Negative charged surface: 247.637	Volume: 265.875
Hydrophobic surface: 405.96	Hydrophilic surface: 103.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.