MMsINC Database Search


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MMsINC code: MMs00548380

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O1C(C)(C(OC1=O)=C)c1cccnc1

InChI:

InChI=1/C10H9NO3/c1-7-10(2,14-9(12)13-7)8-4-3-5-11-6-8/h3-6H,1H2,2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9499 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.94333	SlogP: 2.2888	Reactive groups: 1

Topological Properties
Globularity: 0.259929	Sterimol/B1: 2.32983	Sterimol/B2: 3.19597	Sterimol/B3: 4.89793
Sterimol/B4: 5.34519	Sterimol/L: 10.6685

Surface and Volume Properties
Accessible surface: 364.388	Positive charged surface: 208.558	Negative charged surface: 155.83	Volume: 176.375
Hydrophobic surface: 217.871	Hydrophilic surface: 146.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.