MMsINC Database Search


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MMsINC code: MMs02683086

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)Nc1ccccc1)\C#N

InChI:

InChI=1/C16H12N2O2/c17-11-13(10-12-6-8-15(19)9-7-12)16(20)18-14-4-2-1-3-5-14/h1-10,19H,(H,18,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7214 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.8857	SlogP: 2.93788	Reactive groups: 0

Topological Properties
Globularity: 0.0119432	Sterimol/B1: 2.31158	Sterimol/B2: 3.50948	Sterimol/B3: 3.65571
Sterimol/B4: 4.45295	Sterimol/L: 17.0821

Surface and Volume Properties
Accessible surface: 510.107	Positive charged surface: 266.98	Negative charged surface: 243.127	Volume: 253.375
Hydrophobic surface: 364.31	Hydrophilic surface: 145.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.