MMsINC Database Search


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MMsINC code: MMs01021647

Type: Neutral
Formula: C₂₁H₁₄FN₅O

SMILES:

Fc1ccc(cc1)CN1c2n(-c3c(cccc3)C1=O)c(nn2)-c1cccnc1

InChI:

InChI=1/C21H14FN5O/c22-16-9-7-14(8-10-16)13-26-20(28)17-5-1-2-6-18(17)27-19(24-25-21(26)27)15-4-3-11-23-12-15/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.157 kcal/mol

Physical Properties
Molecular Weight: 371.375 g/mol	logS: -6.01189	SlogP: 3.8952	Reactive groups: 0

Topological Properties
Globularity: 0.10328	Sterimol/B1: 2.5275	Sterimol/B2: 3.74246	Sterimol/B3: 4.18259
Sterimol/B4: 8.54247	Sterimol/L: 15.5817

Surface and Volume Properties
Accessible surface: 579.39	Positive charged surface: 316.474	Negative charged surface: 262.917	Volume: 331.625
Hydrophobic surface: 489.138	Hydrophilic surface: 90.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.