MMsINC Database Search


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MMsINC code: MMs01267597

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1cc(NC(=O)c2cc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C17H13FN2O/c1-11-9-15(14-7-2-3-8-16(14)19-11)17(21)20-13-6-4-5-12(18)10-13/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1894 kcal/mol

Physical Properties
Molecular Weight: 280.302 g/mol	logS: -4.55178	SlogP: 3.93462	Reactive groups: 0

Topological Properties
Globularity: 0.0253956	Sterimol/B1: 2.00648	Sterimol/B2: 2.53033	Sterimol/B3: 3.0651
Sterimol/B4: 8.90143	Sterimol/L: 14.8437

Surface and Volume Properties
Accessible surface: 502.467	Positive charged surface: 268.276	Negative charged surface: 229.251	Volume: 263.625
Hydrophobic surface: 458.283	Hydrophilic surface: 44.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.