MMsINC Database Search


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MMsINC code: MMs03004141

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1c(cccc1\C=N\O)CC=C

InChI:

InChI=1/C10H11NO2/c1-2-4-8-5-3-6-9(7-11-13)10(8)12/h2-3,5-7,12-13H,1,4H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1009 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -2.00242	SlogP: 1.92877	Reactive groups: 0

Topological Properties
Globularity: 0.0755629	Sterimol/B1: 2.38558	Sterimol/B2: 3.09526	Sterimol/B3: 3.66422
Sterimol/B4: 6.03449	Sterimol/L: 12.0786

Surface and Volume Properties
Accessible surface: 393.705	Positive charged surface: 249.515	Negative charged surface: 144.191	Volume: 179.5
Hydrophobic surface: 222.906	Hydrophilic surface: 170.799

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.