MMsINC Database Search


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MMsINC code: MMs02718845

Type: Neutral
Formula: C₂₁H₁₇FN₄O₂

SMILES:

Fc1ccccc1-n1nc2c(C(=NN(CC(=O)c3ccccc3)C2=O)C)c1C

InChI:

InChI=1/C21H17FN4O2/c1-13-19-14(2)26(17-11-7-6-10-16(17)22)24-20(19)21(28)25(23-13)12-18(27)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.051 kcal/mol

Physical Properties
Molecular Weight: 376.391 g/mol	logS: -5.10727	SlogP: 3.38252	Reactive groups: 0

Topological Properties
Globularity: 0.0565594	Sterimol/B1: 2.04384	Sterimol/B2: 2.99932	Sterimol/B3: 4.37218
Sterimol/B4: 7.95221	Sterimol/L: 19.6063

Surface and Volume Properties
Accessible surface: 621.07	Positive charged surface: 323.915	Negative charged surface: 297.155	Volume: 346.375
Hydrophobic surface: 511.974	Hydrophilic surface: 109.096

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.