MMsINC Database Search


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MMsINC code: MMs00243395

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C16H14FN3O2/c17-12-5-3-11(4-6-12)16(22)20-14-8-7-13(9-18-14)19-15(21)10-1-2-10/h3-10H,1-2H2,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4683 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -3.21392	SlogP: 2.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0105008	Sterimol/B1: 2.62261	Sterimol/B2: 2.86313	Sterimol/B3: 3.21717
Sterimol/B4: 5.14764	Sterimol/L: 19.0492

Surface and Volume Properties
Accessible surface: 540.802	Positive charged surface: 316.662	Negative charged surface: 224.14	Volume: 273.75
Hydrophobic surface: 407.067	Hydrophilic surface: 133.735

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.