MMsINC Database Search


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MMsINC code: MMs01025947

Type: Neutral
Formula: C₂₀H₁₆F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C20H16F2N4O2/c21-13-7-8-15(14(22)12-13)24-18(27)6-3-11-26-19-16(4-1-9-23-19)25-10-2-5-17(25)20(26)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7836 kcal/mol

Physical Properties
Molecular Weight: 382.37 g/mol	logS: -3.64059	SlogP: 3.5296	Reactive groups: 0

Topological Properties
Globularity: 0.0795548	Sterimol/B1: 2.56608	Sterimol/B2: 3.04311	Sterimol/B3: 5.01667
Sterimol/B4: 8.21532	Sterimol/L: 17.8972

Surface and Volume Properties
Accessible surface: 621.108	Positive charged surface: 345.003	Negative charged surface: 276.106	Volume: 334.875
Hydrophobic surface: 511.554	Hydrophilic surface: 109.554

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.