MMsINC Database Search


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MMsINC code: MMs01227205

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C(Nc1cc(ccc1)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14N2O3/c1-12-3-2-4-14(11-12)17-16(19)10-7-13-5-8-15(9-6-13)18(20)21/h2-11H,1H3,(H,17,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.099 kcal/mol

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

Topological Properties
Globularity: 0.0121376	Sterimol/B1: 2.21278	Sterimol/B2: 2.34006	Sterimol/B3: 3.245
Sterimol/B4: 5.60483	Sterimol/L: 18.6113

Surface and Volume Properties
Accessible surface: 526.939	Positive charged surface: 251.033	Negative charged surface: 275.906	Volume: 268.375
Hydrophobic surface: 398.17	Hydrophilic surface: 128.769

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.