MMsINC Database Search


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MMsINC code: MMs02554498

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

Oc1ccccc1\C=C(/C(=O)Nc1ccccc1O)\C#N

InChI:

InChI=1/C16H12N2O3/c17-10-12(9-11-5-1-3-7-14(11)19)16(21)18-13-6-2-4-8-15(13)20/h1-9,19-20H,(H,18,21)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0333 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.52375	SlogP: 2.64348	Reactive groups: 0

Topological Properties
Globularity: 0.0983518	Sterimol/B1: 2.30079	Sterimol/B2: 3.03308	Sterimol/B3: 5.28487
Sterimol/B4: 7.99541	Sterimol/L: 13.4201

Surface and Volume Properties
Accessible surface: 511.367	Positive charged surface: 289.249	Negative charged surface: 222.118	Volume: 261.25
Hydrophobic surface: 334.966	Hydrophilic surface: 176.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.