MMsINC Database Search


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MMsINC code: MMs02960827

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2ncccc2)ccc1

InChI:

InChI=1/C21H17FN4O/c1-14-25-19-11-15(21(27)24-13-17-6-2-3-10-23-17)8-9-20(19)26(14)18-7-4-5-16(22)12-18/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.556 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -4.61853	SlogP: 4.06442	Reactive groups: 0

Topological Properties
Globularity: 0.0444059	Sterimol/B1: 2.75584	Sterimol/B2: 3.46292	Sterimol/B3: 3.74098
Sterimol/B4: 7.52603	Sterimol/L: 16.8398

Surface and Volume Properties
Accessible surface: 631.026	Positive charged surface: 362.959	Negative charged surface: 268.067	Volume: 340.875
Hydrophobic surface: 545.259	Hydrophilic surface: 85.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.