MMsINC Database Search


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MMsINC code: MMs03467765

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C16H12N2O3/c1-11-2-5-13(6-3-11)14(10-17)8-12-4-7-16(19)15(9-12)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)=100.33 kcal/mol

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

Topological Properties
Globularity: 0.0590633	Sterimol/B1: 3.41003	Sterimol/B2: 4.0953	Sterimol/B3: 4.26598
Sterimol/B4: 4.80974	Sterimol/L: 15.8162

Surface and Volume Properties
Accessible surface: 507.952	Positive charged surface: 252.151	Negative charged surface: 255.801	Volume: 262.125
Hydrophobic surface: 341.938	Hydrophilic surface: 166.014

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.