MMsINC Database Search


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MMsINC code: MMs00128134

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

Fc1cc2c(oc(C(=O)NCc3ccncc3)c2C)cc1

InChI:

InChI=1/C16H13FN2O2/c1-10-13-8-12(17)2-3-14(13)21-15(10)16(20)19-9-11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3943 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -4.09447	SlogP: 3.47172	Reactive groups: 0

Topological Properties
Globularity: 0.0523367	Sterimol/B1: 2.00763	Sterimol/B2: 3.61975	Sterimol/B3: 3.62532
Sterimol/B4: 7.44345	Sterimol/L: 15.8397

Surface and Volume Properties
Accessible surface: 522.207	Positive charged surface: 327.347	Negative charged surface: 188.932	Volume: 261.375
Hydrophobic surface: 452.404	Hydrophilic surface: 69.803

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.