MMsINC Database Search


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MMsINC code: MMs02928875

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

Oc1cc(ccc1)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C10H8N2O2/c11-6-8(10(12)14)4-7-2-1-3-9(13)5-7/h1-5,13H,(H2,12,14)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9254 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.16783	SlogP: 0.784484	Reactive groups: 1

Topological Properties
Globularity: 0.0883966	Sterimol/B1: 2.17058	Sterimol/B2: 2.51092	Sterimol/B3: 3.69951
Sterimol/B4: 5.26892	Sterimol/L: 11.8555

Surface and Volume Properties
Accessible surface: 377.586	Positive charged surface: 217.194	Negative charged surface: 160.391	Volume: 175.125
Hydrophobic surface: 169.321	Hydrophilic surface: 208.265

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.