MMsINC Database Search


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MMsINC code: MMs02669622

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O

SMILES:

Fc1cc(NC(=O)c2cnn(c2C)-c2ccccc2)cc(F)c1

InChI:

InChI=1/C17H13F2N3O/c1-11-16(10-20-22(11)15-5-3-2-4-6-15)17(23)21-14-8-12(18)7-13(19)9-14/h2-10H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6294 kcal/mol

Physical Properties
Molecular Weight: 313.307 g/mol	logS: -4.41213	SlogP: 3.71122	Reactive groups: 0

Topological Properties
Globularity: 0.0183687	Sterimol/B1: 2.17111	Sterimol/B2: 2.67655	Sterimol/B3: 3.39328
Sterimol/B4: 5.63124	Sterimol/L: 17.5682

Surface and Volume Properties
Accessible surface: 535.063	Positive charged surface: 271.585	Negative charged surface: 263.478	Volume: 279.875
Hydrophobic surface: 483.402	Hydrophilic surface: 51.661

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.