MMsINC Database Search


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MMsINC code: MMs03467762

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1cc(\C=C(\C#N)/c2ccc(cc2)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O3/c1-11-2-4-12(5-3-11)14(10-17)8-13-9-15(19)6-7-16(13)18(20)21/h2-9,19H,1H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.078 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.92132	SlogP: 3.673	Reactive groups: 0

Topological Properties
Globularity: 0.0673349	Sterimol/B1: 3.44429	Sterimol/B2: 3.9924	Sterimol/B3: 4.55783
Sterimol/B4: 5.32714	Sterimol/L: 15.2531

Surface and Volume Properties
Accessible surface: 503.506	Positive charged surface: 244.912	Negative charged surface: 258.594	Volume: 259.75
Hydrophobic surface: 330.876	Hydrophilic surface: 172.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.