MMsINC Database Search


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MMsINC code: MMs00054921

Type: Neutral
Formula: C₁₁H₉FN₂O₃

SMILES:

Fc1cc2c(OCCC23NC(=O)NC3=O)cc1

InChI:

InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6962 kcal/mol

Physical Properties
Molecular Weight: 236.202 g/mol	logS: -2.60435	SlogP: 0.9544	Reactive groups: 0

Topological Properties
Globularity: 0.183397	Sterimol/B1: 3.43862	Sterimol/B2: 3.82267	Sterimol/B3: 4.13511
Sterimol/B4: 5.64649	Sterimol/L: 10.7153

Surface and Volume Properties
Accessible surface: 388.694	Positive charged surface: 216.218	Negative charged surface: 172.476	Volume: 194.375
Hydrophobic surface: 240.879	Hydrophilic surface: 147.815

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