MMsINC Database Search


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MMsINC code: MMs00711001

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C11H10N2O2/c1-15-10-4-2-3-8(6-10)5-9(7-12)11(13)14/h2-6H,1H3,(H2,13,14)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6982 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.58016	SlogP: 1.08748	Reactive groups: 1

Topological Properties
Globularity: 0.0243437	Sterimol/B1: 2.26068	Sterimol/B2: 2.51627	Sterimol/B3: 3.24517
Sterimol/B4: 6.08622	Sterimol/L: 12.7626

Surface and Volume Properties
Accessible surface: 411.178	Positive charged surface: 249.558	Negative charged surface: 161.621	Volume: 191
Hydrophobic surface: 242.909	Hydrophilic surface: 168.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.