MMsINC Database Search


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MMsINC code: MMs00615452

Type: Neutral
Formula: C₁₅H₁₀N₂O₃

SMILES:

Oc1cc(ccc1)\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10N2O3/c16-10-13(8-11-2-1-3-15(18)9-11)12-4-6-14(7-5-12)17(19)20/h1-9,18H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5705 kcal/mol

Physical Properties
Molecular Weight: 266.256 g/mol	logS: -4.4474	SlogP: 3.36458	Reactive groups: 0

Topological Properties
Globularity: 0.0305935	Sterimol/B1: 2.31278	Sterimol/B2: 2.61345	Sterimol/B3: 4.2653
Sterimol/B4: 5.38185	Sterimol/L: 15.6894

Surface and Volume Properties
Accessible surface: 484.609	Positive charged surface: 218	Negative charged surface: 266.608	Volume: 243.5
Hydrophobic surface: 297.894	Hydrophilic surface: 186.715

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.