MMsINC Database Search


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MMsINC code: MMs01012907

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)CNC(=O)c1noc(c1)-c1ccccc1O

InChI:

InChI=1/C17H13FN2O3/c18-12-5-3-4-11(8-12)10-19-17(22)14-9-16(23-20-14)13-6-1-2-7-15(13)21/h1-9,21H,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6359 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.42639	SlogP: 3.3827	Reactive groups: 0

Topological Properties
Globularity: 0.0406834	Sterimol/B1: 2.47315	Sterimol/B2: 3.57137	Sterimol/B3: 3.98138
Sterimol/B4: 5.3207	Sterimol/L: 18.2892

Surface and Volume Properties
Accessible surface: 558.127	Positive charged surface: 295.624	Negative charged surface: 262.503	Volume: 279.25
Hydrophobic surface: 428.24	Hydrophilic surface: 129.887

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.