MMsINC Database Search


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MMsINC code: MMs02008233

Type: Neutral
Formula: C₂₀H₁₄F₂N₄O

SMILES:

Fc1cccc(F)c1C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H14F2N4O/c1-12-6-7-13(17-11-26-9-3-8-23-20(26)25-17)10-16(12)24-19(27)18-14(21)4-2-5-15(18)22/h2-11H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1615 kcal/mol

Physical Properties
Molecular Weight: 364.355 g/mol	logS: -6.1787	SlogP: 4.57562	Reactive groups: 0

Topological Properties
Globularity: 0.0324795	Sterimol/B1: 2.42874	Sterimol/B2: 3.13605	Sterimol/B3: 4.00198
Sterimol/B4: 9.06868	Sterimol/L: 17.8084

Surface and Volume Properties
Accessible surface: 602.268	Positive charged surface: 315.715	Negative charged surface: 286.554	Volume: 323.5
Hydrophobic surface: 482.557	Hydrophilic surface: 119.711

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.